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_C 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 0.000 174.703 174.700 0.005 0.000 1.109 2 T CA 0.000 62.103 62.100 0.005 0.000 1.349 2 T CB 0.000 68.872 68.868 0.007 0.000 0.612 3 D N 2.794 123.196 120.400 0.004 0.000 2.443 3 D HA 0.314 4.955 4.640 0.001 0.000 0.239 3 D C 0.049 176.353 176.300 0.008 0.000 1.136 3 D CA 0.108 54.111 54.000 0.004 0.000 0.879 3 D CB 1.053 41.854 40.800 0.002 0.000 1.195 3 D HN 0.676 nan 8.370 nan 0.000 0.443 4 Q N -0.293 119.513 119.800 0.010 0.000 2.403 4 Q HA 0.487 4.828 4.340 0.001 0.000 0.267 4 Q C -2.132 173.879 176.000 0.018 0.000 0.991 4 Q CA -0.772 55.040 55.803 0.015 0.000 0.906 4 Q CB 1.945 30.695 28.738 0.019 0.000 1.422 4 Q HN 0.576 nan 8.270 nan 0.000 0.400 5 A N 2.220 125.051 122.820 0.017 0.000 2.249 5 A HA 0.674 4.995 4.320 0.001 0.000 0.314 5 A C -0.282 177.317 177.584 0.025 0.000 1.290 5 A CA -0.142 51.908 52.037 0.021 0.000 0.893 5 A CB 0.673 19.682 19.000 0.015 0.000 1.165 5 A HN 0.630 nan 8.150 nan 0.000 0.530 6 T N 1.071 115.645 114.554 0.034 0.000 2.918 6 T HA 0.818 5.169 4.350 0.001 0.000 0.286 6 T C -2.548 172.165 174.700 0.022 0.000 1.026 6 T CA -1.711 60.404 62.100 0.024 0.000 1.031 6 T CB 1.450 70.337 68.868 0.032 0.000 1.046 6 T HN 0.411 nan 8.240 nan 0.000 0.479 7 P HA 0.434 nan 4.420 nan 0.000 0.278 7 P C -1.030 176.228 177.300 -0.070 0.000 1.266 7 P CA -0.846 62.243 63.100 -0.018 0.000 0.807 7 P CB 0.579 32.254 31.700 -0.042 0.000 1.094 8 N N -0.160 118.546 118.700 0.009 0.000 2.354 8 N HA 0.505 5.246 4.740 0.001 0.000 0.287 8 N C -0.962 174.496 175.510 -0.087 0.000 1.016 8 N CA -0.611 52.443 53.050 0.008 0.000 0.871 8 N CB 1.331 40.024 38.487 0.344 0.000 1.299 8 N HN 0.237 nan 8.380 nan 0.000 0.482 9 L N 2.309 123.186 121.223 -0.577 0.000 2.354 9 L HA 0.659 5.000 4.340 0.001 0.000 0.264 9 L C -2.430 173.710 176.870 -1.217 0.000 1.008 9 L CA -2.098 52.304 54.840 -0.731 0.000 0.819 9 L CB 2.592 44.280 42.059 -0.618 0.000 1.339 9 L HN 0.298 nan 8.230 nan 0.000 0.420 10 P HA 0.188 nan 4.420 nan 0.000 0.286 10 P C -1.177 175.880 177.300 -0.406 0.000 1.261 10 P CA -0.476 61.927 63.100 -1.161 0.000 0.821 10 P CB 1.923 33.159 31.700 -0.774 0.000 1.013 11 S N 1.883 117.457 115.700 -0.209 0.000 2.614 11 S HA 0.369 4.840 4.470 0.001 0.000 0.288 11 S C 0.706 175.297 174.600 -0.015 0.000 1.137 11 S CA -0.677 57.492 58.200 -0.052 0.000 0.992 11 S CB 1.049 64.291 63.200 0.071 0.000 1.026 11 S HN 0.291 nan 8.310 nan 0.000 0.486 12 R N 1.885 122.358 120.500 -0.045 0.000 2.246 12 R HA 0.218 4.559 4.340 0.001 0.000 0.199 12 R C -0.573 175.691 176.300 -0.059 0.000 0.984 12 R CA 0.616 56.691 56.100 -0.041 0.000 1.015 12 R CB 0.234 30.509 30.300 -0.042 0.000 0.930 12 R HN 0.646 nan 8.270 nan 0.000 0.475 13 D N -1.103 119.278 120.400 -0.033 0.000 2.318 13 D HA 0.072 4.713 4.640 0.001 0.000 0.233 13 D C 0.262 176.614 176.300 0.086 0.000 1.348 13 D CA -0.358 53.626 54.000 -0.027 0.000 0.983 13 D CB 0.165 40.953 40.800 -0.020 0.000 1.416 13 D HN -0.106 nan 8.370 nan 0.000 0.558 14 F N 0.787 120.661 119.950 -0.126 0.000 2.225 14 F HA -0.247 4.281 4.527 0.001 0.000 0.302 14 F C 1.658 177.381 175.800 -0.128 0.000 1.068 14 F CA 0.505 58.403 58.000 -0.169 0.000 1.327 14 F CB 0.164 39.087 39.000 -0.127 0.000 1.043 14 F HN 0.414 nan 8.300 nan 0.000 0.506 15 D N 0.096 120.563 120.400 0.111 0.000 2.084 15 D HA -0.119 4.522 4.640 0.001 0.000 0.196 15 D C 2.283 178.608 176.300 0.042 0.000 0.985 15 D CA 1.470 55.503 54.000 0.055 0.000 0.826 15 D CB -0.351 40.470 40.800 0.034 0.000 0.978 15 D HN 0.118 nan 8.370 nan 0.000 0.456 16 S N 0.150 115.871 115.700 0.035 0.000 2.356 16 S HA -0.123 4.348 4.470 0.001 0.000 0.223 16 S C 2.140 176.780 174.600 0.068 0.000 1.032 16 S CA 1.379 59.603 58.200 0.041 0.000 1.005 16 S CB -0.551 62.658 63.200 0.016 0.000 0.867 16 S HN 0.269 nan 8.310 nan 0.000 0.449 17 T N 2.570 117.132 114.554 0.012 0.000 2.652 17 T HA -0.072 4.279 4.350 0.001 0.000 0.267 17 T C 2.180 176.927 174.700 0.078 0.000 1.039 17 T CA 1.387 63.478 62.100 -0.014 0.000 1.153 17 T CB -0.587 68.056 68.868 -0.376 0.000 0.863 17 T HN 0.488 nan 8.240 nan 0.000 0.428 18 A N 1.229 124.023 122.820 -0.044 0.000 1.972 18 A HA 0.200 4.521 4.320 0.001 0.000 0.219 18 A C 2.606 180.245 177.584 0.091 0.000 1.169 18 A CA 1.759 53.790 52.037 -0.010 0.000 0.635 18 A CB -0.984 17.986 19.000 -0.050 0.000 0.810 18 A HN 0.508 nan 8.150 nan 0.000 0.446 19 A N -1.092 121.785 122.820 0.095 0.000 1.898 19 A HA -0.027 4.294 4.320 0.001 0.000 0.216 19 A C 2.039 179.688 177.584 0.109 0.000 1.181 19 A CA 1.555 53.645 52.037 0.087 0.000 0.620 19 A CB -0.705 18.340 19.000 0.075 0.000 0.819 19 A HN 0.670 nan 8.150 nan 0.000 0.442 20 F N -0.743 119.214 119.950 0.012 0.000 2.134 20 F HA -0.160 4.368 4.527 0.001 0.000 0.299 20 F C 2.015 177.767 175.800 -0.081 0.000 1.097 20 F CA 1.681 59.646 58.000 -0.058 0.000 1.264 20 F CB -0.305 38.623 39.000 -0.121 0.000 1.001 20 F HN 0.293 nan 8.300 nan 0.000 0.479 21 Y N 0.058 120.344 120.300 -0.023 0.000 2.420 21 Y HA -0.030 4.521 4.550 0.001 0.000 0.292 21 Y C 2.391 178.354 175.900 0.105 0.000 1.119 21 Y CA 1.222 59.309 58.100 -0.020 0.000 1.229 21 Y CB -0.655 37.754 38.460 -0.086 0.000 1.026 21 Y HN 0.108 nan 8.280 nan 0.000 0.554 22 E N 0.305 120.618 120.200 0.189 0.000 2.153 22 E HA -0.189 4.162 4.350 0.001 0.000 0.194 22 E C 1.904 178.517 176.600 0.021 0.000 0.988 22 E CA 0.744 57.219 56.400 0.124 0.000 0.811 22 E CB -0.033 29.711 29.700 0.074 0.000 0.746 22 E HN 0.275 nan 8.360 nan 0.000 0.466 23 R N -0.351 120.104 120.500 -0.074 0.000 2.377 23 R HA -0.015 4.326 4.340 0.001 0.000 0.207 23 R C 1.183 177.359 176.300 -0.207 0.000 1.075 23 R CA 0.538 56.541 56.100 -0.162 0.000 1.035 23 R CB 0.168 30.320 30.300 -0.247 0.000 0.857 23 R HN 0.209 nan 8.270 nan 0.000 0.475 24 L N -2.190 118.954 121.223 -0.132 0.000 2.966 24 L HA 0.315 4.656 4.340 0.001 0.000 0.262 24 L C 0.874 177.706 176.870 -0.063 0.000 1.165 24 L CA 0.260 55.022 54.840 -0.131 0.000 0.978 24 L CB 1.227 43.255 42.059 -0.051 0.000 1.337 24 L HN 0.351 nan 8.230 nan 0.000 0.563 25 G N -0.100 108.691 108.800 -0.015 0.000 2.154 25 G HA2 -0.229 3.732 3.960 0.001 0.000 0.186 25 G HA3 -0.229 3.732 3.960 0.001 0.000 0.186 25 G C -0.053 174.786 174.900 -0.102 0.000 1.000 25 G CA -0.589 44.463 45.100 -0.079 0.000 0.664 25 G HN 0.090 nan 8.290 nan 0.000 0.513 26 F N 0.549 120.547 119.950 0.080 0.000 2.380 26 F HA 0.679 5.206 4.527 0.001 0.000 0.319 26 F C 1.075 176.912 175.800 0.062 0.000 1.113 26 F CA 0.529 58.591 58.000 0.104 0.000 1.056 26 F CB 1.913 41.022 39.000 0.181 0.000 1.289 26 F HN 0.271 nan 8.300 nan 0.000 0.515 27 G N 1.242 110.204 108.800 0.269 0.000 2.753 27 G HA2 0.489 4.450 3.960 0.001 0.000 0.295 27 G HA3 0.489 4.450 3.960 0.001 0.000 0.295 27 G C -1.289 173.680 174.900 0.115 0.000 1.437 27 G CA -0.808 44.379 45.100 0.144 0.000 1.094 27 G HN 0.568 nan 8.290 nan 0.000 0.540 28 I N 1.962 122.570 120.570 0.063 0.000 2.741 28 I HA -0.063 4.108 4.170 0.001 0.000 0.288 28 I C 0.982 177.139 176.117 0.066 0.000 1.192 28 I CA 0.231 61.550 61.300 0.032 0.000 1.426 28 I CB 1.123 39.116 38.000 -0.011 0.000 1.367 28 I HN 0.204 nan 8.210 nan 0.000 0.563 29 V N 7.354 127.329 119.914 0.102 0.000 3.635 29 V HA 0.179 4.300 4.120 0.001 0.000 0.266 29 V C -0.145 176.092 176.094 0.239 0.000 1.316 29 V CA 0.195 62.582 62.300 0.146 0.000 1.060 29 V CB 0.236 32.150 31.823 0.152 0.000 0.820 29 V HN 0.659 nan 8.190 nan 0.000 0.447 30 F N 1.005 120.986 119.950 0.053 0.000 2.775 30 F HA 0.566 5.094 4.527 0.001 0.000 0.339 30 F C -0.948 174.894 175.800 0.070 0.000 1.159 30 F CA -0.918 57.130 58.000 0.080 0.000 1.145 30 F CB 0.833 39.907 39.000 0.124 0.000 1.408 30 F HN -0.058 nan 8.300 nan 0.000 0.597 31 R N 4.689 124.799 120.500 -0.650 0.000 2.534 31 R HA 0.625 4.966 4.340 0.001 0.000 0.301 31 R C -1.734 174.227 176.300 -0.564 0.000 0.961 31 R CA -0.287 55.564 56.100 -0.415 0.000 0.871 31 R CB 1.691 31.897 30.300 -0.157 0.000 1.170 31 R HN 0.731 nan 8.270 nan 0.000 0.446 32 D N 1.777 122.102 120.400 -0.126 0.000 2.758 32 D HA 0.481 5.122 4.640 0.001 0.000 0.262 32 D C 0.118 176.556 176.300 0.229 0.000 1.113 32 D CA -0.135 53.886 54.000 0.036 0.000 1.114 32 D CB 1.914 42.909 40.800 0.325 0.000 1.363 32 D HN 0.478 nan 8.370 nan 0.000 0.617 33 A N -1.077 121.844 122.820 0.168 0.000 2.132 33 A HA 0.349 4.670 4.320 0.001 0.000 0.213 33 A C 1.312 178.938 177.584 0.071 0.000 1.154 33 A CA 1.240 53.317 52.037 0.067 0.000 0.753 33 A CB -0.028 18.997 19.000 0.042 0.000 0.826 33 A HN 0.428 nan 8.150 nan 0.000 0.469 34 G N -2.833 106.134 108.800 0.280 0.000 3.651 34 G HA2 0.388 4.348 3.960 0.001 0.000 0.267 34 G HA3 0.388 4.348 3.960 0.001 0.000 0.267 34 G C -0.428 174.913 174.900 0.735 0.000 1.009 34 G CA -0.169 45.152 45.100 0.368 0.000 0.866 34 G HN 0.289 nan 8.290 nan 0.000 0.488 35 W N 0.362 122.011 121.300 0.583 0.000 3.800 35 W HA 0.605 5.266 4.660 0.001 0.000 0.299 35 W C -2.183 174.559 176.519 0.371 0.000 1.231 35 W CA -0.840 56.816 57.345 0.519 0.000 1.232 35 W CB 1.645 31.359 29.460 0.424 0.000 1.291 35 W HN -0.040 nan 8.180 nan 0.000 0.514 36 M N 6.489 125.980 119.600 -0.181 0.000 2.501 36 M HA 0.643 5.123 4.480 0.001 0.000 0.293 36 M C -2.016 174.178 176.300 -0.176 0.000 1.192 36 M CA -0.458 54.658 55.300 -0.306 0.000 0.886 36 M CB 2.473 34.392 32.600 -1.134 0.000 1.710 36 M HN 0.293 nan 8.290 nan 0.000 0.457 37 I N 4.905 125.512 120.570 0.062 0.000 2.466 37 I HA 0.441 4.611 4.170 0.001 0.000 0.289 37 I C -1.175 174.985 176.117 0.072 0.000 1.026 37 I CA -0.636 60.710 61.300 0.077 0.000 1.078 37 I CB 1.978 40.101 38.000 0.206 0.000 1.249 37 I HN 0.650 nan 8.210 nan 0.000 0.429 38 L N 5.331 126.592 121.223 0.064 0.000 2.313 38 L HA 0.693 5.034 4.340 0.001 0.000 0.268 38 L C -0.534 176.478 176.870 0.237 0.000 1.010 38 L CA -0.641 54.272 54.840 0.122 0.000 0.814 38 L CB 2.014 44.082 42.059 0.014 0.000 1.304 38 L HN 0.594 nan 8.230 nan 0.000 0.441 39 Q N 1.662 121.683 119.800 0.369 0.000 2.472 39 Q HA 0.622 4.963 4.340 0.001 0.000 0.281 39 Q C -1.484 174.629 176.000 0.189 0.000 0.997 39 Q CA -0.928 55.060 55.803 0.308 0.000 0.828 39 Q CB 2.620 31.452 28.738 0.157 0.000 1.443 39 Q HN 0.560 nan 8.270 nan 0.000 0.390 40 R N 2.288 122.774 120.500 -0.022 0.000 2.867 40 R HA 0.585 4.926 4.340 0.001 0.000 0.288 40 R C -0.148 176.062 176.300 -0.149 0.000 1.360 40 R CA 0.574 56.516 56.100 -0.265 0.000 1.042 40 R CB 0.636 30.383 30.300 -0.922 0.000 1.287 40 R HN 1.115 nan 8.270 nan 0.000 0.404 41 G N 2.945 111.704 108.800 -0.069 0.000 2.547 41 G HA2 -0.339 3.622 3.960 0.001 0.000 0.271 41 G HA3 -0.339 3.622 3.960 0.001 0.000 0.271 41 G C 0.056 174.956 174.900 -0.001 0.000 1.209 41 G CA 0.340 45.420 45.100 -0.032 0.000 0.959 41 G HN 0.644 nan 8.290 nan 0.000 0.563 42 D N 0.733 121.137 120.400 0.007 0.000 2.347 42 D HA 0.030 4.670 4.640 0.001 0.000 0.215 42 D C 1.387 177.713 176.300 0.042 0.000 0.976 42 D CA 0.551 54.565 54.000 0.023 0.000 0.884 42 D CB 0.100 40.911 40.800 0.018 0.000 0.915 42 D HN 0.380 nan 8.370 nan 0.000 0.526 43 L N 1.142 122.396 121.223 0.051 0.000 2.410 43 L HA 0.272 4.613 4.340 0.001 0.000 0.273 43 L C 0.276 177.251 176.870 0.174 0.000 1.152 43 L CA -0.049 54.860 54.840 0.115 0.000 0.855 43 L CB 0.510 42.663 42.059 0.156 0.000 1.129 43 L HN -0.072 nan 8.230 nan 0.000 0.463 44 M N 4.889 124.581 119.600 0.154 0.000 2.277 44 M HA 0.586 5.067 4.480 0.001 0.000 0.282 44 M C -2.132 174.192 176.300 0.039 0.000 1.074 44 M CA -0.351 55.028 55.300 0.131 0.000 0.954 44 M CB 1.810 34.462 32.600 0.087 0.000 1.672 44 M HN 0.406 nan 8.290 nan 0.000 0.471 45 L N 3.198 124.395 121.223 -0.044 0.000 2.341 45 L HA 0.712 5.053 4.340 0.001 0.000 0.267 45 L C -0.707 175.917 176.870 -0.409 0.000 1.009 45 L CA -0.512 54.149 54.840 -0.298 0.000 0.819 45 L CB 2.441 44.191 42.059 -0.516 0.000 1.323 45 L HN 0.689 nan 8.230 nan 0.000 0.425 46 E N 1.440 121.267 120.200 -0.621 0.000 2.246 46 E HA 0.529 4.880 4.350 0.001 0.000 0.266 46 E C -1.552 174.392 176.600 -1.094 0.000 0.880 46 E CA -0.524 55.480 56.400 -0.660 0.000 0.762 46 E CB 2.239 31.773 29.700 -0.277 0.000 1.180 46 E HN 0.182 nan 8.360 nan 0.000 0.416 47 F N 1.854 121.270 119.950 -0.891 0.000 2.509 47 F HA 0.623 5.151 4.527 0.001 0.000 0.334 47 F C -0.016 175.329 175.800 -0.759 0.000 1.060 47 F CA -0.981 56.533 58.000 -0.810 0.000 0.997 47 F CB 0.878 39.469 39.000 -0.682 0.000 1.271 47 F HN 0.374 nan 8.300 nan 0.000 0.488 48 F N -0.666 119.230 119.950 -0.090 0.000 2.613 48 F HA 0.840 5.368 4.527 0.001 0.000 0.310 48 F C -0.771 175.181 175.800 0.254 0.000 1.085 48 F CA -2.208 55.872 58.000 0.133 0.000 0.945 48 F CB 0.649 39.718 39.000 0.115 0.000 1.298 48 F HN 0.591 nan 8.300 nan 0.000 0.455 49 A N 1.598 124.690 122.820 0.454 0.000 2.444 49 A HA 0.365 4.685 4.320 0.001 0.000 0.273 49 A C -0.744 177.024 177.584 0.307 0.000 1.136 49 A CA 0.071 52.216 52.037 0.180 0.000 0.799 49 A CB -0.573 18.432 19.000 0.009 0.000 1.081 49 A HN 0.865 nan 8.150 nan 0.000 0.509 50 H N 5.285 124.420 119.070 0.108 0.000 2.439 50 H HA 0.278 4.835 4.556 0.001 0.000 0.228 50 H C -2.106 173.251 175.328 0.047 0.000 1.423 50 H CA -2.058 54.072 56.048 0.137 0.000 1.386 50 H CB 0.773 30.617 29.762 0.136 0.000 1.641 50 H HN 0.431 nan 8.280 nan 0.000 0.508 51 P HA -0.090 nan 4.420 nan 0.000 0.215 51 P C 1.353 178.711 177.300 0.097 0.000 1.157 51 P CA 1.405 64.565 63.100 0.099 0.000 0.868 51 P CB -0.050 31.689 31.700 0.064 0.000 0.788 52 G N 0.023 108.936 108.800 0.190 0.000 3.295 52 G HA2 0.215 4.176 3.960 0.001 0.000 0.231 52 G HA3 0.215 4.176 3.960 0.001 0.000 0.231 52 G C 0.277 175.202 174.900 0.040 0.000 1.277 52 G CA -0.236 44.944 45.100 0.133 0.000 1.013 52 G HN 0.271 nan 8.290 nan 0.000 0.509 53 L N -0.758 120.352 121.223 -0.188 0.000 2.312 53 L HA 0.596 4.937 4.340 0.001 0.000 0.281 53 L C -1.039 175.718 176.870 -0.188 0.000 1.070 53 L CA -0.892 53.675 54.840 -0.455 0.000 0.805 53 L CB 1.812 43.330 42.059 -0.901 0.000 1.174 53 L HN -0.132 nan 8.230 nan 0.000 0.434 54 D N 5.406 125.737 120.400 -0.114 0.000 2.412 54 D HA 0.369 5.010 4.640 0.001 0.000 0.224 54 D C -1.963 174.278 176.300 -0.098 0.000 1.093 54 D CA -2.164 51.800 54.000 -0.060 0.000 0.850 54 D CB 1.980 42.779 40.800 -0.000 0.000 1.046 54 D HN 0.389 nan 8.370 nan 0.000 0.507 55 P HA -0.077 nan 4.420 nan 0.000 0.220 55 P C 1.179 178.309 177.300 -0.284 0.000 1.144 55 P CA 0.916 63.786 63.100 -0.383 0.000 0.800 55 P CB 0.306 31.497 31.700 -0.847 0.000 0.772 56 L N -2.489 118.666 121.223 -0.114 0.000 2.513 56 L HA 0.211 4.552 4.340 0.001 0.000 0.222 56 L C 2.010 178.866 176.870 -0.024 0.000 1.096 56 L CA 0.597 55.412 54.840 -0.042 0.000 0.857 56 L CB -0.422 41.656 42.059 0.031 0.000 1.026 56 L HN -0.121 nan 8.230 nan 0.000 0.469 57 A N -0.873 121.952 122.820 0.009 0.000 2.348 57 A HA 0.144 4.465 4.320 0.001 0.000 0.224 57 A C 1.120 178.799 177.584 0.159 0.000 1.227 57 A CA -0.036 52.048 52.037 0.078 0.000 0.885 57 A CB 0.024 19.086 19.000 0.102 0.000 0.933 57 A HN 0.225 nan 8.150 nan 0.000 0.506 58 S N -1.672 114.087 115.700 0.098 0.000 2.579 58 S HA 0.195 4.666 4.470 0.001 0.000 0.275 58 S C 0.044 174.760 174.600 0.193 0.000 1.345 58 S CA 0.085 58.414 58.200 0.215 0.000 1.031 58 S CB 0.216 63.508 63.200 0.154 0.000 0.892 58 S HN 0.468 nan 8.310 nan 0.000 0.529 59 W N 2.476 123.794 121.300 0.029 0.000 2.714 59 W HA 0.420 5.080 4.660 0.001 0.000 0.353 59 W C -0.547 175.914 176.519 -0.096 0.000 0.999 59 W CA -0.744 56.558 57.345 -0.072 0.000 1.629 59 W CB 0.083 29.449 29.460 -0.158 0.000 1.106 59 W HN 0.524 nan 8.180 nan 0.000 0.545 60 F N 1.855 121.929 119.950 0.206 0.000 2.459 60 F HA 0.378 4.905 4.527 0.001 0.000 0.346 60 F C 1.277 177.124 175.800 0.078 0.000 1.128 60 F CA 0.617 58.702 58.000 0.141 0.000 1.268 60 F CB 0.764 39.833 39.000 0.114 0.000 1.161 60 F HN -0.194 nan 8.300 nan 0.000 0.583 61 S N 0.677 116.539 115.700 0.270 0.000 2.669 61 S HA 0.785 5.256 4.470 0.001 0.000 0.266 61 S C -1.076 173.596 174.600 0.120 0.000 1.149 61 S CA -0.687 57.606 58.200 0.156 0.000 0.842 61 S CB 1.210 64.472 63.200 0.103 0.000 1.160 61 S HN 1.386 nan 8.310 nan 0.000 0.487 62 C N -0.880 118.470 119.300 0.084 0.000 3.211 62 C HA 0.857 5.318 4.460 0.001 0.000 0.350 62 C C -0.861 174.158 174.990 0.048 0.000 1.413 62 C CA -0.738 58.314 59.018 0.056 0.000 1.203 62 C CB 0.389 28.153 27.740 0.040 0.000 1.506 62 C HN 1.237 nan 8.230 nan 0.000 0.448 63 C N 0.986 120.303 119.300 0.029 0.000 2.507 63 C HA 0.791 5.252 4.460 0.001 0.000 0.319 63 C C -0.396 174.604 174.990 0.017 0.000 1.208 63 C CA -0.426 58.606 59.018 0.023 0.000 1.619 63 C CB 0.799 28.540 27.740 0.001 0.000 2.230 63 C HN 0.814 nan 8.230 nan 0.000 0.492 64 L N 3.544 124.768 121.223 0.003 0.000 2.324 64 L HA 0.446 4.787 4.340 0.001 0.000 0.274 64 L C 0.178 177.021 176.870 -0.045 0.000 1.012 64 L CA -0.159 54.660 54.840 -0.035 0.000 0.859 64 L CB 0.413 42.400 42.059 -0.120 0.000 1.224 64 L HN 0.628 nan 8.230 nan 0.000 0.429 65 R N 5.076 125.565 120.500 -0.020 0.000 2.408 65 R HA 0.433 4.774 4.340 0.001 0.000 0.308 65 R C -0.840 175.451 176.300 -0.016 0.000 1.210 65 R CA -0.374 55.723 56.100 -0.004 0.000 1.115 65 R CB 0.272 30.576 30.300 0.007 0.000 1.127 65 R HN 0.490 nan 8.270 nan 0.000 0.523 66 L N 1.188 122.393 121.223 -0.031 0.000 2.360 66 L HA 0.294 4.635 4.340 0.001 0.000 0.271 66 L C 0.950 177.825 176.870 0.008 0.000 1.057 66 L CA -0.850 53.974 54.840 -0.027 0.000 0.803 66 L CB 1.067 43.083 42.059 -0.072 0.000 1.207 66 L HN 0.287 nan 8.230 nan 0.000 0.445 67 D N 0.030 120.440 120.400 0.017 0.000 2.149 67 D HA -0.109 4.532 4.640 0.001 0.000 0.201 67 D C 0.291 176.613 176.300 0.036 0.000 0.972 67 D CA 1.561 55.577 54.000 0.026 0.000 0.835 67 D CB 0.181 40.995 40.800 0.024 0.000 0.966 67 D HN 0.507 nan 8.370 nan 0.000 0.476 68 D N 0.157 120.587 120.400 0.050 0.000 2.412 68 D HA 0.030 4.671 4.640 0.001 0.000 0.276 68 D C 1.047 177.411 176.300 0.107 0.000 1.196 68 D CA -0.438 53.604 54.000 0.070 0.000 0.905 68 D CB 0.505 41.349 40.800 0.073 0.000 1.081 68 D HN -0.152 nan 8.370 nan 0.000 0.502 69 L N 3.583 124.860 121.223 0.089 0.000 2.042 69 L HA 0.007 4.348 4.340 0.001 0.000 0.210 69 L C 1.904 178.895 176.870 0.202 0.000 1.076 69 L CA 2.452 57.365 54.840 0.123 0.000 0.749 69 L CB -0.831 41.271 42.059 0.072 0.000 0.893 69 L HN 0.299 nan 8.230 nan 0.000 0.432 70 A N 0.070 122.974 122.820 0.141 0.000 1.852 70 A HA -0.343 3.977 4.320 0.001 0.000 0.217 70 A C 2.298 180.004 177.584 0.204 0.000 1.215 70 A CA 2.352 54.481 52.037 0.152 0.000 0.641 70 A CB -1.273 17.782 19.000 0.090 0.000 0.838 70 A HN 0.693 nan 8.150 nan 0.000 0.450 71 E N -1.043 119.250 120.200 0.155 0.000 2.065 71 E HA -0.290 4.061 4.350 0.001 0.000 0.201 71 E C 1.942 178.633 176.600 0.152 0.000 1.016 71 E CA 1.980 58.456 56.400 0.126 0.000 0.818 71 E CB -0.463 29.295 29.700 0.097 0.000 0.749 71 E HN 0.599 nan 8.360 nan 0.000 0.453 72 F N 0.286 120.280 119.950 0.075 0.000 2.161 72 F HA -0.241 4.287 4.527 0.001 0.000 0.300 72 F C 2.299 178.157 175.800 0.097 0.000 1.089 72 F CA 1.856 59.900 58.000 0.072 0.000 1.282 72 F CB -0.389 38.665 39.000 0.089 0.000 1.010 72 F HN 0.149 nan 8.300 nan 0.000 0.485 73 Y N 0.810 121.253 120.300 0.237 0.000 2.263 73 Y HA -0.086 4.465 4.550 0.001 0.000 0.292 73 Y C 2.579 178.483 175.900 0.005 0.000 1.130 73 Y CA 1.488 59.673 58.100 0.142 0.000 1.179 73 Y CB -0.474 38.077 38.460 0.151 0.000 0.998 73 Y HN -0.085 nan 8.280 nan 0.000 0.532 74 R N -0.019 120.517 120.500 0.060 0.000 2.105 74 R HA -0.201 4.140 4.340 0.001 0.000 0.239 74 R C 2.300 178.499 176.300 -0.168 0.000 1.135 74 R CA 1.960 58.036 56.100 -0.040 0.000 0.967 74 R CB -0.135 30.178 30.300 0.022 0.000 0.861 74 R HN 0.548 nan 8.270 nan 0.000 0.442 75 Q N -0.279 119.391 119.800 -0.217 0.000 2.020 75 Q HA -0.189 4.151 4.340 0.001 0.000 0.202 75 Q C 2.418 178.216 176.000 -0.337 0.000 0.982 75 Q CA 1.660 57.293 55.803 -0.282 0.000 0.838 75 Q CB -0.472 28.042 28.738 -0.373 0.000 0.899 75 Q HN 0.440 nan 8.270 nan 0.000 0.423 76 C N 1.385 120.422 119.300 -0.438 0.000 2.403 76 C HA -0.093 4.367 4.460 0.001 0.000 0.282 76 C C 2.491 177.286 174.990 -0.324 0.000 1.297 76 C CA 0.437 59.226 59.018 -0.382 0.000 1.785 76 C CB -0.727 26.806 27.740 -0.344 0.000 1.963 76 C HN 0.359 nan 8.230 nan 0.000 0.507 77 K N 1.369 121.543 120.400 -0.377 0.000 2.076 77 K HA -0.047 4.274 4.320 0.001 0.000 0.204 77 K C 2.327 178.818 176.600 -0.182 0.000 1.051 77 K CA 1.696 57.810 56.287 -0.288 0.000 0.949 77 K CB -0.567 31.753 32.500 -0.299 0.000 0.726 77 K HN 0.638 nan 8.250 nan 0.000 0.443 78 S N 0.633 116.228 115.700 -0.176 0.000 2.515 78 S HA -0.058 4.413 4.470 0.001 0.000 0.231 78 S C 1.703 176.227 174.600 -0.128 0.000 0.987 78 S CA 0.829 58.951 58.200 -0.130 0.000 0.936 78 S CB -0.396 62.733 63.200 -0.118 0.000 0.766 78 S HN 0.061 nan 8.310 nan 0.000 0.528 79 V N -2.497 117.322 119.914 -0.158 0.000 3.542 79 V HA 0.674 4.794 4.120 0.001 0.000 0.296 79 V C 1.423 177.449 176.094 -0.113 0.000 1.364 79 V CA -0.077 62.135 62.300 -0.146 0.000 1.118 79 V CB -0.976 30.726 31.823 -0.202 0.000 0.972 79 V HN 0.684 nan 8.190 nan 0.000 0.430 80 G N 0.982 109.720 108.800 -0.104 0.000 2.132 80 G HA2 -0.211 3.750 3.960 0.001 0.000 0.234 80 G HA3 -0.211 3.750 3.960 0.001 0.000 0.234 80 G C -0.048 174.819 174.900 -0.053 0.000 0.989 80 G CA 0.131 45.188 45.100 -0.071 0.000 0.676 80 G HN 0.577 nan 8.290 nan 0.000 0.522 81 I N 0.649 121.178 120.570 -0.068 0.000 2.556 81 I HA 0.160 4.330 4.170 0.001 0.000 0.284 81 I C 0.981 177.081 176.117 -0.028 0.000 1.114 81 I CA -0.379 60.909 61.300 -0.019 0.000 1.418 81 I CB 0.836 38.830 38.000 -0.009 0.000 1.394 81 I HN 0.040 nan 8.210 nan 0.000 0.552 82 Q N 5.071 124.869 119.800 -0.003 0.000 2.337 82 Q HA 0.031 4.372 4.340 0.001 0.000 0.270 82 Q C 0.385 176.389 176.000 0.007 0.000 1.002 82 Q CA 0.569 56.367 55.803 -0.008 0.000 0.888 82 Q CB 0.610 29.342 28.738 -0.010 0.000 1.222 82 Q HN 0.423 nan 8.270 nan 0.000 0.400 83 E N 1.293 121.493 120.200 -0.001 0.000 2.394 83 E HA 0.026 4.377 4.350 0.001 0.000 0.191 83 E C -0.057 176.538 176.600 -0.009 0.000 1.044 83 E CA -0.101 56.304 56.400 0.009 0.000 0.939 83 E CB 0.469 30.174 29.700 0.007 0.000 1.089 83 E HN 0.609 nan 8.360 nan 0.000 0.456 84 T N -1.296 113.259 114.554 0.001 0.000 2.701 84 T HA 0.049 4.400 4.350 0.001 0.000 0.303 84 T C 1.075 175.788 174.700 0.020 0.000 1.030 84 T CA 0.159 62.259 62.100 0.000 0.000 1.010 84 T CB 1.220 70.086 68.868 -0.003 0.000 1.007 84 T HN -0.066 nan 8.240 nan 0.000 0.532 85 S N 0.336 116.051 115.700 0.025 0.000 2.559 85 S HA 0.394 4.865 4.470 0.001 0.000 0.226 85 S C -0.106 174.526 174.600 0.053 0.000 1.000 85 S CA -0.419 57.814 58.200 0.056 0.000 0.948 85 S CB 0.246 63.478 63.200 0.054 0.000 0.870 85 S HN 0.578 nan 8.310 nan 0.000 0.497 86 S N 0.444 116.165 115.700 0.035 0.000 2.538 86 S HA 0.729 5.200 4.470 0.001 0.000 0.288 86 S C -0.118 174.494 174.600 0.020 0.000 1.108 86 S CA 0.027 58.246 58.200 0.032 0.000 0.971 86 S CB 1.553 64.763 63.200 0.016 0.000 1.041 86 S HN 0.731 nan 8.310 nan 0.000 0.483 87 G N 1.854 110.679 108.800 0.043 0.000 2.730 87 G HA2 -0.017 3.944 3.960 0.001 0.000 0.686 87 G HA3 -0.017 3.944 3.960 0.001 0.000 0.686 87 G C -1.334 173.591 174.900 0.043 0.000 1.343 87 G CA -0.192 44.900 45.100 -0.013 0.000 0.826 87 G HN 1.310 nan 8.290 nan 0.000 0.582 88 Y N -1.659 118.621 120.300 -0.034 0.000 2.545 88 Y HA 0.836 5.387 4.550 0.001 0.000 0.348 88 Y C -2.281 173.570 175.900 -0.081 0.000 1.002 88 Y CA -2.766 55.300 58.100 -0.056 0.000 1.039 88 Y CB 0.713 39.131 38.460 -0.071 0.000 1.271 88 Y HN 0.618 nan 8.280 nan 0.000 0.467 89 P HA 0.610 nan 4.420 nan 0.000 0.276 89 P C -1.265 176.066 177.300 0.051 0.000 1.244 89 P CA -0.675 62.437 63.100 0.020 0.000 0.801 89 P CB 1.168 32.785 31.700 -0.139 0.000 1.006 90 R N 0.167 120.722 120.500 0.091 0.000 2.728 90 R HA 0.808 5.148 4.340 0.001 0.000 0.274 90 R C -1.199 175.179 176.300 0.131 0.000 1.030 90 R CA -1.068 55.087 56.100 0.092 0.000 0.876 90 R CB 0.771 31.119 30.300 0.081 0.000 1.259 90 R HN 0.467 nan 8.270 nan 0.000 0.468 91 I N -2.698 117.952 120.570 0.134 0.000 2.769 91 I HA 0.575 4.745 4.170 0.001 0.000 0.298 91 I C -1.328 174.937 176.117 0.247 0.000 1.128 91 I CA -1.090 60.335 61.300 0.208 0.000 1.031 91 I CB 2.615 40.729 38.000 0.191 0.000 1.235 91 I HN 0.790 nan 8.210 nan 0.000 0.423 92 H N 3.457 122.652 119.070 0.208 0.000 2.589 92 H HA 0.762 5.318 4.556 0.001 0.000 0.335 92 H C 0.032 175.449 175.328 0.147 0.000 1.019 92 H CA -0.434 55.707 56.048 0.155 0.000 1.213 92 H CB 1.676 31.493 29.762 0.093 0.000 1.472 92 H HN 1.061 nan 8.280 nan 0.000 0.508 93 A N 5.554 128.478 122.820 0.173 0.000 2.583 93 A HA 0.094 4.415 4.320 0.001 0.000 0.231 93 A C -2.202 175.346 177.584 -0.061 0.000 1.065 93 A CA -0.808 51.162 52.037 -0.112 0.000 0.760 93 A CB -0.389 18.547 19.000 -0.108 0.000 1.001 93 A HN 0.643 nan 8.150 nan 0.000 0.509 94 P HA 0.179 nan 4.420 nan 0.000 0.263 94 P C -0.508 176.739 177.300 -0.088 0.000 1.195 94 P CA 0.595 63.598 63.100 -0.162 0.000 0.762 94 P CB 0.401 31.972 31.700 -0.214 0.000 0.799 95 E N 1.910 122.065 120.200 -0.075 0.000 2.256 95 E HA 0.314 4.664 4.350 0.001 0.000 0.268 95 E C -0.885 175.619 176.600 -0.161 0.000 0.877 95 E CA -1.190 55.159 56.400 -0.086 0.000 0.757 95 E CB 1.470 31.135 29.700 -0.059 0.000 1.183 95 E HN 0.239 nan 8.360 nan 0.000 0.418 96 L N 3.784 124.907 121.223 -0.167 0.000 2.559 96 L HA -0.004 4.337 4.340 0.001 0.000 0.274 96 L C -0.402 176.275 176.870 -0.322 0.000 1.205 96 L CA 0.683 55.377 54.840 -0.244 0.000 0.907 96 L CB 0.299 42.249 42.059 -0.181 0.000 1.153 96 L HN 0.448 nan 8.230 nan 0.000 0.490 97 Q N 3.179 122.638 119.800 -0.569 0.000 2.227 97 Q HA 0.066 4.407 4.340 0.001 0.000 0.245 97 Q C 0.747 176.375 176.000 -0.620 0.000 0.926 97 Q CA -0.233 55.145 55.803 -0.708 0.000 0.895 97 Q CB 1.322 29.248 28.738 -1.354 0.000 1.230 97 Q HN 0.696 nan 8.270 nan 0.000 0.450 98 E N 1.776 121.779 120.200 -0.328 0.000 2.284 98 E HA -0.175 4.175 4.350 0.001 0.000 0.200 98 E C 0.708 177.286 176.600 -0.037 0.000 1.008 98 E CA 1.601 57.934 56.400 -0.112 0.000 0.829 98 E CB 0.148 29.866 29.700 0.030 0.000 0.744 98 E HN 0.657 nan 8.360 nan 0.000 0.491 99 W N -1.504 119.791 121.300 -0.010 0.000 3.330 99 W HA 0.472 5.132 4.660 0.001 0.000 0.348 99 W C 0.727 177.242 176.519 -0.006 0.000 1.205 99 W CA 0.225 57.566 57.345 -0.007 0.000 1.841 99 W CB -0.534 28.923 29.460 -0.006 0.000 1.084 99 W HN 0.175 nan 8.180 nan 0.000 0.665 100 G N 1.088 109.767 108.800 -0.201 0.000 2.143 100 G HA2 -0.167 3.794 3.960 0.001 0.000 0.249 100 G HA3 -0.167 3.794 3.960 0.001 0.000 0.249 100 G C 0.273 175.030 174.900 -0.239 0.000 0.981 100 G CA -0.051 44.955 45.100 -0.157 0.000 0.665 100 G HN 0.720 nan 8.290 nan 0.000 0.528 101 G N -0.991 107.397 108.800 -0.686 0.000 2.481 101 G HA2 0.683 4.643 3.960 0.001 0.000 0.315 101 G HA3 0.683 4.643 3.960 0.001 0.000 0.315 101 G C -0.345 174.138 174.900 -0.695 0.000 1.231 101 G CA 0.240 44.985 45.100 -0.593 0.000 0.968 101 G HN 0.526 nan 8.290 nan 0.000 0.482 102 T N 2.231 116.614 114.554 -0.284 0.000 2.806 102 T HA 0.570 4.921 4.350 0.001 0.000 0.290 102 T C 0.127 174.774 174.700 -0.088 0.000 0.966 102 T CA -0.128 61.853 62.100 -0.198 0.000 1.060 102 T CB 0.981 69.784 68.868 -0.109 0.000 0.927 102 T HN 0.644 nan 8.240 nan 0.000 0.485 103 M N 2.149 121.701 119.600 -0.080 0.000 2.465 103 M HA 0.727 5.208 4.480 0.001 0.000 0.284 103 M C -2.179 174.127 176.300 0.010 0.000 1.212 103 M CA -0.947 54.369 55.300 0.026 0.000 0.910 103 M CB 1.910 34.599 32.600 0.148 0.000 1.725 103 M HN 0.654 nan 8.290 nan 0.000 0.477 104 A N 2.435 125.289 122.820 0.056 0.000 2.355 104 A HA 0.946 5.267 4.320 0.001 0.000 0.324 104 A C -0.817 176.865 177.584 0.164 0.000 1.117 104 A CA -0.458 51.634 52.037 0.092 0.000 0.785 104 A CB 1.436 20.493 19.000 0.095 0.000 1.254 104 A HN 1.153 nan 8.150 nan 0.000 0.453 105 A N 1.115 124.053 122.820 0.197 0.000 2.305 105 A HA 0.680 5.000 4.320 0.001 0.000 0.322 105 A C -0.831 176.898 177.584 0.242 0.000 1.187 105 A CA -0.370 51.779 52.037 0.187 0.000 0.825 105 A CB 0.623 19.700 19.000 0.127 0.000 1.164 105 A HN 1.628 nan 8.150 nan 0.000 0.498 106 L N 3.028 124.381 121.223 0.216 0.000 2.386 106 L HA 0.751 5.091 4.340 0.001 0.000 0.271 106 L C -1.247 175.730 176.870 0.177 0.000 0.993 106 L CA -0.381 54.599 54.840 0.232 0.000 0.819 106 L CB 2.185 44.423 42.059 0.298 0.000 1.294 106 L HN 0.394 nan 8.230 nan 0.000 0.414 107 V N 4.707 124.712 119.914 0.150 0.000 2.443 107 V HA 0.422 4.542 4.120 0.001 0.000 0.293 107 V C -0.599 175.495 176.094 0.000 0.000 1.021 107 V CA -0.746 61.606 62.300 0.087 0.000 0.848 107 V CB 1.419 33.296 31.823 0.090 0.000 0.998 107 V HN 0.896 nan 8.190 nan 0.000 0.424 108 D N 6.676 127.024 120.400 -0.088 0.000 2.433 108 D HA 0.259 4.900 4.640 0.001 0.000 0.255 108 D C -1.641 174.446 176.300 -0.355 0.000 1.226 108 D CA -2.014 51.728 54.000 -0.429 0.000 1.015 108 D CB 0.678 41.334 40.800 -0.240 0.000 1.091 108 D HN 0.294 nan 8.370 nan 0.000 0.527 109 P HA -0.110 nan 4.420 nan 0.000 0.226 109 P C 0.034 177.284 177.300 -0.083 0.000 1.146 109 P CA 1.030 64.033 63.100 -0.161 0.000 0.773 109 P CB 0.209 31.768 31.700 -0.235 0.000 0.772 110 D N -1.363 118.922 120.400 -0.192 0.000 2.424 110 D HA 0.176 4.816 4.640 0.001 0.000 0.220 110 D C 1.473 177.571 176.300 -0.337 0.000 1.150 110 D CA 0.323 54.177 54.000 -0.243 0.000 0.831 110 D CB 0.304 41.005 40.800 -0.166 0.000 0.981 110 D HN 0.122 nan 8.370 nan 0.000 0.500 111 G N 1.289 109.833 108.800 -0.428 0.000 2.212 111 G HA2 -0.297 3.664 3.960 0.001 0.000 0.266 111 G HA3 -0.297 3.664 3.960 0.001 0.000 0.266 111 G C 0.757 175.582 174.900 -0.125 0.000 0.978 111 G CA 0.518 45.393 45.100 -0.375 0.000 0.632 111 G HN 0.315 nan 8.290 nan 0.000 0.537 112 T N 1.151 115.669 114.554 -0.059 0.000 2.902 112 T HA 0.370 4.720 4.350 0.001 0.000 0.301 112 T C 0.403 175.142 174.700 0.065 0.000 1.012 112 T CA 0.481 62.609 62.100 0.046 0.000 1.151 112 T CB 1.446 70.355 68.868 0.068 0.000 0.946 112 T HN 0.736 nan 8.240 nan 0.000 0.542 113 L N 4.971 126.243 121.223 0.081 0.000 2.292 113 L HA 0.540 4.881 4.340 0.001 0.000 0.284 113 L C -1.195 175.739 176.870 0.107 0.000 1.065 113 L CA -0.365 54.525 54.840 0.084 0.000 0.806 113 L CB 0.461 42.553 42.059 0.056 0.000 1.175 113 L HN 0.473 nan 8.230 nan 0.000 0.431 114 L N 5.867 127.168 121.223 0.130 0.000 2.324 114 L HA 0.497 4.838 4.340 0.001 0.000 0.274 114 L C -0.102 176.843 176.870 0.125 0.000 1.012 114 L CA -0.239 54.683 54.840 0.136 0.000 0.859 114 L CB 1.187 43.359 42.059 0.189 0.000 1.224 114 L HN 0.521 nan 8.230 nan 0.000 0.429 115 R N 4.221 124.780 120.500 0.098 0.000 2.343 115 R HA 0.294 4.634 4.340 0.001 0.000 0.326 115 R C -0.583 175.768 176.300 0.086 0.000 1.055 115 R CA -0.145 56.017 56.100 0.102 0.000 0.961 115 R CB 0.248 30.607 30.300 0.098 0.000 0.978 115 R HN 0.520 nan 8.270 nan 0.000 0.443 116 L N 6.047 127.327 121.223 0.095 0.000 2.387 116 L HA 0.280 4.620 4.340 0.001 0.000 0.267 116 L C 0.121 177.032 176.870 0.067 0.000 1.197 116 L CA -0.201 54.665 54.840 0.044 0.000 1.070 116 L CB -0.348 41.760 42.059 0.082 0.000 1.349 116 L HN 0.486 nan 8.230 nan 0.000 0.422 117 I N 1.601 122.219 120.570 0.081 0.000 2.474 117 I HA 0.068 4.239 4.170 0.001 0.000 0.287 117 I C 0.578 176.744 176.117 0.081 0.000 1.048 117 I CA -0.338 61.043 61.300 0.135 0.000 1.383 117 I CB 1.051 39.174 38.000 0.205 0.000 1.412 117 I HN 0.464 nan 8.210 nan 0.000 0.531 118 Q N 6.451 126.298 119.800 0.079 0.000 2.307 118 Q HA 0.168 4.509 4.340 0.001 0.000 0.259 118 Q C -0.525 175.513 176.000 0.064 0.000 0.998 118 Q CA -0.140 55.694 55.803 0.052 0.000 0.923 118 Q CB 0.414 29.171 28.738 0.031 0.000 1.196 118 Q HN 0.418 nan 8.270 nan 0.000 0.416 119 N N 2.869 121.598 118.700 0.048 0.000 2.374 119 N HA -0.014 4.727 4.740 0.001 0.000 0.241 119 N C -0.299 175.239 175.510 0.046 0.000 1.262 119 N CA 0.131 53.209 53.050 0.048 0.000 0.880 119 N CB 0.581 39.087 38.487 0.032 0.000 1.105 119 N HN 0.750 nan 8.380 nan 0.000 0.438 120 E N 0.000 120.229 120.200 0.049 0.000 2.725 120 E HA 0.000 4.351 4.350 0.001 0.000 0.291 120 E CA 0.000 56.425 56.400 0.041 0.000 0.976 120 E CB 0.000 29.730 29.700 0.050 0.000 0.812 120 E HN 0.000 nan 8.360 nan 0.000 0.440