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 1ecs_1_A DATA FIRST_RESID 2 DATA SEQUENCE TDQATPNLPS RDFDSTAAFY ERLGFGIVFR DAGWMILQRG DLMLEFFAHP DATA SEQUENCE GLDPLASWFS CCLRLDDLAE FYRQCKSVGI QETSSGYPRI HAPELQGWGG DATA SEQUENCE TMAALVDPDG TLLRLIQNEL 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 0.000 174.697 174.700 -0.005 0.000 1.109 2 T CA 0.000 62.098 62.100 -0.004 0.000 1.349 2 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 3 D N 3.082 123.479 120.400 -0.006 0.000 2.424 3 D HA 0.320 4.962 4.640 0.003 0.000 0.244 3 D C 0.422 176.720 176.300 -0.004 0.000 1.134 3 D CA 0.344 54.340 54.000 -0.007 0.000 0.881 3 D CB 0.908 41.704 40.800 -0.008 0.000 1.191 3 D HN 0.647 nan 8.370 nan 0.000 0.445 4 Q N -0.206 119.592 119.800 -0.002 0.000 2.353 4 Q HA 0.622 4.964 4.340 0.003 0.000 0.275 4 Q C -2.104 173.899 176.000 0.004 0.000 1.029 4 Q CA -1.152 54.652 55.803 0.002 0.000 0.848 4 Q CB 1.641 30.383 28.738 0.006 0.000 1.390 4 Q HN 0.344 nan 8.270 nan 0.000 0.401 5 A N 1.997 124.820 122.820 0.006 0.000 2.290 5 A HA 0.768 5.089 4.320 0.003 0.000 0.310 5 A C -0.226 177.367 177.584 0.016 0.000 1.202 5 A CA -0.050 51.994 52.037 0.010 0.000 0.837 5 A CB 1.097 20.101 19.000 0.007 0.000 1.139 5 A HN 0.802 nan 8.150 nan 0.000 0.509 6 T N 0.632 115.202 114.554 0.026 0.000 2.887 6 T HA 0.768 5.120 4.350 0.003 0.000 0.288 6 T C -2.881 171.830 174.700 0.019 0.000 1.021 6 T CA -1.802 60.310 62.100 0.021 0.000 1.000 6 T CB 1.310 70.197 68.868 0.033 0.000 1.034 6 T HN 0.397 nan 8.240 nan 0.000 0.467 7 P HA 0.327 nan 4.420 nan 0.000 0.272 7 P C -0.874 176.386 177.300 -0.068 0.000 1.223 7 P CA -0.509 62.574 63.100 -0.029 0.000 0.784 7 P CB 0.269 31.922 31.700 -0.078 0.000 0.923 8 N N 1.104 119.801 118.700 -0.006 0.000 2.483 8 N HA 0.411 5.153 4.740 0.003 0.000 0.267 8 N C -0.876 174.630 175.510 -0.006 0.000 0.998 8 N CA -0.541 52.512 53.050 0.005 0.000 0.918 8 N CB 0.973 39.596 38.487 0.226 0.000 1.215 8 N HN 0.230 nan 8.380 nan 0.000 0.500 9 L N 2.610 123.591 121.223 -0.402 0.000 2.333 9 L HA 0.682 5.023 4.340 0.003 0.000 0.269 9 L C -2.275 174.059 176.870 -0.894 0.000 1.010 9 L CA -2.142 52.376 54.840 -0.537 0.000 0.818 9 L CB 2.158 43.874 42.059 -0.572 0.000 1.306 9 L HN 0.276 nan 8.230 nan 0.000 0.430 10 P HA 0.176 nan 4.420 nan 0.000 0.281 10 P C -1.146 175.916 177.300 -0.397 0.000 1.249 10 P CA -0.466 61.941 63.100 -1.155 0.000 0.810 10 P CB 1.921 33.095 31.700 -0.877 0.000 1.008 11 S N 1.060 116.601 115.700 -0.264 0.000 2.619 11 S HA 0.328 4.800 4.470 0.003 0.000 0.280 11 S C 0.790 175.316 174.600 -0.122 0.000 1.150 11 S CA -0.699 57.453 58.200 -0.079 0.000 0.978 11 S CB 0.936 64.212 63.200 0.126 0.000 1.041 11 S HN 0.282 nan 8.310 nan 0.000 0.485 12 R N 1.753 122.176 120.500 -0.127 0.000 2.236 12 R HA 0.167 4.509 4.340 0.003 0.000 0.208 12 R C -0.393 175.822 176.300 -0.142 0.000 1.036 12 R CA 0.632 56.655 56.100 -0.127 0.000 1.001 12 R CB 0.174 30.410 30.300 -0.106 0.000 0.896 12 R HN 0.564 nan 8.270 nan 0.000 0.464 13 D N -1.084 119.245 120.400 -0.119 0.000 2.452 13 D HA 0.043 4.685 4.640 0.003 0.000 0.226 13 D C 0.177 176.478 176.300 0.002 0.000 1.366 13 D CA -0.490 53.444 54.000 -0.110 0.000 0.986 13 D CB 0.332 41.094 40.800 -0.064 0.000 1.420 13 D HN -0.119 nan 8.370 nan 0.000 0.583 14 F N 1.066 120.951 119.950 -0.107 0.000 2.216 14 F HA -0.162 4.367 4.527 0.003 0.000 0.300 14 F C 1.744 177.472 175.800 -0.120 0.000 1.085 14 F CA 0.425 58.338 58.000 -0.144 0.000 1.326 14 F CB 0.357 39.294 39.000 -0.105 0.000 1.027 14 F HN 0.335 nan 8.300 nan 0.000 0.497 15 D N 0.048 120.514 120.400 0.110 0.000 2.117 15 D HA -0.136 4.506 4.640 0.003 0.000 0.197 15 D C 2.235 178.552 176.300 0.029 0.000 0.987 15 D CA 1.452 55.483 54.000 0.051 0.000 0.829 15 D CB -0.380 40.437 40.800 0.029 0.000 0.961 15 D HN 0.163 nan 8.370 nan 0.000 0.460 16 S N 0.218 115.927 115.700 0.015 0.000 2.368 16 S HA -0.096 4.376 4.470 0.003 0.000 0.224 16 S C 2.155 176.765 174.600 0.016 0.000 1.029 16 S CA 1.138 59.344 58.200 0.011 0.000 0.988 16 S CB -0.364 62.830 63.200 -0.011 0.000 0.838 16 S HN 0.271 nan 8.310 nan 0.000 0.462 17 T N 2.676 117.213 114.554 -0.028 0.000 2.674 17 T HA -0.075 4.277 4.350 0.003 0.000 0.265 17 T C 2.209 176.921 174.700 0.019 0.000 1.039 17 T CA 1.376 63.433 62.100 -0.072 0.000 1.150 17 T CB -0.607 68.051 68.868 -0.349 0.000 0.864 17 T HN 0.474 nan 8.240 nan 0.000 0.427 18 A N 1.404 124.195 122.820 -0.047 0.000 1.908 18 A HA 0.101 4.423 4.320 0.003 0.000 0.218 18 A C 2.624 180.254 177.584 0.077 0.000 1.181 18 A CA 1.947 53.983 52.037 -0.001 0.000 0.627 18 A CB -1.088 17.898 19.000 -0.023 0.000 0.818 18 A HN 0.521 nan 8.150 nan 0.000 0.445 19 A N -1.353 121.506 122.820 0.066 0.000 1.930 19 A HA -0.002 4.320 4.320 0.003 0.000 0.217 19 A C 2.036 179.662 177.584 0.069 0.000 1.175 19 A CA 1.508 53.581 52.037 0.059 0.000 0.627 19 A CB -0.653 18.373 19.000 0.044 0.000 0.815 19 A HN 0.679 nan 8.150 nan 0.000 0.443 20 F N -0.749 119.160 119.950 -0.068 0.000 2.084 20 F HA -0.169 4.360 4.527 0.003 0.000 0.296 20 F C 2.104 177.805 175.800 -0.164 0.000 1.111 20 F CA 1.838 59.743 58.000 -0.159 0.000 1.224 20 F CB -0.382 38.461 39.000 -0.263 0.000 0.991 20 F HN 0.280 nan 8.300 nan 0.000 0.471 21 Y N 0.436 120.792 120.300 0.094 0.000 2.352 21 Y HA -0.143 4.409 4.550 0.003 0.000 0.292 21 Y C 2.505 178.468 175.900 0.105 0.000 1.136 21 Y CA 1.470 59.584 58.100 0.023 0.000 1.227 21 Y CB -0.617 37.771 38.460 -0.121 0.000 0.991 21 Y HN 0.236 nan 8.280 nan 0.000 0.545 22 E N 0.837 121.146 120.200 0.182 0.000 2.118 22 E HA -0.224 4.128 4.350 0.003 0.000 0.195 22 E C 1.936 178.561 176.600 0.042 0.000 0.992 22 E CA 1.106 57.585 56.400 0.131 0.000 0.804 22 E CB 0.036 29.781 29.700 0.075 0.000 0.741 22 E HN 0.467 nan 8.360 nan 0.000 0.458 23 R N -0.019 120.440 120.500 -0.069 0.000 2.193 23 R HA -0.104 4.238 4.340 0.003 0.000 0.229 23 R C 1.846 178.063 176.300 -0.139 0.000 1.110 23 R CA 0.759 56.778 56.100 -0.136 0.000 0.988 23 R CB -0.261 29.895 30.300 -0.241 0.000 0.871 23 R HN 0.285 nan 8.270 nan 0.000 0.458 24 L N -0.035 121.147 121.223 -0.069 0.000 2.700 24 L HA 0.285 4.627 4.340 0.003 0.000 0.234 24 L C 0.879 177.801 176.870 0.086 0.000 1.156 24 L CA 0.207 55.031 54.840 -0.028 0.000 0.946 24 L CB 0.557 42.650 42.059 0.057 0.000 1.216 24 L HN 0.419 nan 8.230 nan 0.000 0.493 25 G N -0.553 108.296 108.800 0.081 0.000 2.159 25 G HA2 -0.268 3.694 3.960 0.003 0.000 0.227 25 G HA3 -0.268 3.694 3.960 0.003 0.000 0.227 25 G C -0.003 174.900 174.900 0.003 0.000 0.986 25 G CA -0.586 44.516 45.100 0.004 0.000 0.651 25 G HN 0.142 nan 8.290 nan 0.000 0.523 26 F N 1.261 121.276 119.950 0.109 0.000 2.385 26 F HA 0.618 5.146 4.527 0.003 0.000 0.336 26 F C 1.150 176.997 175.800 0.079 0.000 1.100 26 F CA 0.401 58.472 58.000 0.119 0.000 1.116 26 F CB 1.683 40.789 39.000 0.177 0.000 1.166 26 F HN 0.202 nan 8.300 nan 0.000 0.511 27 G N 2.693 111.628 108.800 0.224 0.000 2.489 27 G HA2 0.627 4.589 3.960 0.003 0.000 0.327 27 G HA3 0.627 4.589 3.960 0.003 0.000 0.327 27 G C -0.892 174.091 174.900 0.138 0.000 1.189 27 G CA -0.877 44.310 45.100 0.145 0.000 0.962 27 G HN 0.565 nan 8.290 nan 0.000 0.486 28 I N 1.097 121.720 120.570 0.088 0.000 2.441 28 I HA 0.083 4.254 4.170 0.003 0.000 0.287 28 I C 0.789 176.958 176.117 0.085 0.000 1.049 28 I CA -0.271 61.068 61.300 0.066 0.000 1.381 28 I CB 1.693 39.705 38.000 0.019 0.000 1.409 28 I HN 0.165 nan 8.210 nan 0.000 0.523 29 V N 6.861 126.848 119.914 0.121 0.000 3.212 29 V HA 0.180 4.302 4.120 0.003 0.000 0.244 29 V C -0.107 176.129 176.094 0.237 0.000 1.151 29 V CA 0.501 62.893 62.300 0.154 0.000 1.119 29 V CB 0.377 32.296 31.823 0.160 0.000 0.838 29 V HN 0.629 nan 8.190 nan 0.000 0.470 30 F N 0.278 120.262 119.950 0.057 0.000 2.635 30 F HA 0.679 5.208 4.527 0.003 0.000 0.314 30 F C -0.833 174.999 175.800 0.054 0.000 1.119 30 F CA -0.914 57.128 58.000 0.071 0.000 1.000 30 F CB 1.300 40.365 39.000 0.108 0.000 1.278 30 F HN -0.137 nan 8.300 nan 0.000 0.446 31 R N 4.306 124.343 120.500 -0.772 0.000 2.535 31 R HA 0.469 4.811 4.340 0.003 0.000 0.274 31 R C -2.008 173.926 176.300 -0.609 0.000 1.090 31 R CA -0.464 55.338 56.100 -0.497 0.000 0.930 31 R CB 1.526 31.692 30.300 -0.223 0.000 1.223 31 R HN 0.836 nan 8.270 nan 0.000 0.441 32 D N 2.963 123.238 120.400 -0.210 0.000 2.846 32 D HA 0.319 4.961 4.640 0.003 0.000 0.273 32 D C 0.514 176.944 176.300 0.217 0.000 1.145 32 D CA -0.176 53.815 54.000 -0.015 0.000 1.091 32 D CB 0.298 41.137 40.800 0.066 0.000 1.364 32 D HN 0.365 nan 8.370 nan 0.000 0.613 33 A N -1.050 121.884 122.820 0.191 0.000 2.015 33 A HA 0.247 4.568 4.320 0.003 0.000 0.219 33 A C 1.718 179.446 177.584 0.240 0.000 1.163 33 A CA 1.860 54.000 52.037 0.173 0.000 0.646 33 A CB -1.002 18.061 19.000 0.105 0.000 0.806 33 A HN 0.659 nan 8.150 nan 0.000 0.448 34 G N -3.641 105.393 108.800 0.390 0.000 3.104 34 G HA2 0.343 4.305 3.960 0.003 0.000 0.237 34 G HA3 0.343 4.305 3.960 0.003 0.000 0.237 34 G C -0.113 175.254 174.900 0.777 0.000 1.035 34 G CA -0.214 45.157 45.100 0.452 0.000 0.844 34 G HN 0.342 nan 8.290 nan 0.000 0.531 35 W N 0.438 122.059 121.300 0.535 0.000 3.138 35 W HA 0.736 5.398 4.660 0.003 0.000 0.331 35 W C -1.854 174.707 176.519 0.069 0.000 1.166 35 W CA -0.963 56.606 57.345 0.373 0.000 1.212 35 W CB 2.053 31.726 29.460 0.353 0.000 1.399 35 W HN -0.092 nan 8.180 nan 0.000 0.514 36 M N 6.176 125.517 119.600 -0.431 0.000 2.433 36 M HA 0.537 5.019 4.480 0.003 0.000 0.290 36 M C -2.113 174.122 176.300 -0.108 0.000 1.173 36 M CA -0.416 54.665 55.300 -0.365 0.000 0.905 36 M CB 2.330 34.292 32.600 -1.064 0.000 1.692 36 M HN 0.305 nan 8.290 nan 0.000 0.462 37 I N 5.430 126.072 120.570 0.120 0.000 2.436 37 I HA 0.455 4.627 4.170 0.003 0.000 0.289 37 I C -1.170 175.022 176.117 0.124 0.000 1.010 37 I CA -0.694 60.699 61.300 0.155 0.000 1.098 37 I CB 1.845 40.005 38.000 0.265 0.000 1.266 37 I HN 0.629 nan 8.210 nan 0.000 0.434 38 L N 5.843 127.141 121.223 0.124 0.000 2.334 38 L HA 0.628 4.970 4.340 0.003 0.000 0.273 38 L C -0.537 176.505 176.870 0.286 0.000 1.013 38 L CA -0.624 54.318 54.840 0.169 0.000 0.816 38 L CB 1.946 44.052 42.059 0.078 0.000 1.278 38 L HN 0.579 nan 8.230 nan 0.000 0.431 39 Q N 2.254 122.261 119.800 0.345 0.000 2.359 39 Q HA 0.472 4.813 4.340 0.003 0.000 0.274 39 Q C -1.376 174.696 176.000 0.120 0.000 1.074 39 Q CA -0.836 55.124 55.803 0.261 0.000 0.810 39 Q CB 2.918 31.737 28.738 0.136 0.000 1.342 39 Q HN 0.520 nan 8.270 nan 0.000 0.427 40 R N 2.715 123.134 120.500 -0.135 0.000 2.625 40 R HA 0.391 4.732 4.340 0.003 0.000 0.286 40 R C 0.242 176.420 176.300 -0.203 0.000 1.406 40 R CA 0.732 56.593 56.100 -0.397 0.000 1.052 40 R CB 0.611 30.208 30.300 -1.171 0.000 1.203 40 R HN 0.944 nan 8.270 nan 0.000 0.502 41 G N 3.778 112.518 108.800 -0.100 0.000 2.665 41 G HA2 -0.388 3.574 3.960 0.003 0.000 0.326 41 G HA3 -0.388 3.574 3.960 0.003 0.000 0.326 41 G C 0.319 175.202 174.900 -0.028 0.000 1.231 41 G CA 0.718 45.787 45.100 -0.052 0.000 0.992 41 G HN 0.680 nan 8.290 nan 0.000 0.549 42 D N 1.103 121.489 120.400 -0.023 0.000 2.339 42 D HA 0.184 4.825 4.640 0.003 0.000 0.217 42 D C 1.055 177.362 176.300 0.013 0.000 1.050 42 D CA 0.194 54.193 54.000 -0.002 0.000 0.856 42 D CB 0.113 40.911 40.800 -0.003 0.000 0.922 42 D HN 0.299 nan 8.370 nan 0.000 0.518 43 L N 1.197 122.426 121.223 0.009 0.000 2.290 43 L HA 0.342 4.684 4.340 0.003 0.000 0.284 43 L C 0.155 177.117 176.870 0.153 0.000 1.078 43 L CA -0.099 54.788 54.840 0.079 0.000 0.815 43 L CB 1.213 43.337 42.059 0.108 0.000 1.162 43 L HN -0.189 nan 8.230 nan 0.000 0.435 44 M N 5.408 125.087 119.600 0.133 0.000 2.197 44 M HA 0.546 5.028 4.480 0.003 0.000 0.301 44 M C -1.738 174.596 176.300 0.056 0.000 0.987 44 M CA -0.364 55.008 55.300 0.120 0.000 0.921 44 M CB 1.397 34.042 32.600 0.076 0.000 1.569 44 M HN 0.457 nan 8.290 nan 0.000 0.431 45 L N 4.419 125.647 121.223 0.007 0.000 2.362 45 L HA 0.606 4.947 4.340 0.003 0.000 0.275 45 L C -0.704 175.977 176.870 -0.315 0.000 0.998 45 L CA -0.721 53.977 54.840 -0.236 0.000 0.820 45 L CB 2.136 43.930 42.059 -0.441 0.000 1.270 45 L HN 0.682 nan 8.230 nan 0.000 0.415 46 E N 2.598 122.527 120.200 -0.451 0.000 2.195 46 E HA 0.601 4.953 4.350 0.003 0.000 0.271 46 E C -1.558 174.475 176.600 -0.944 0.000 0.923 46 E CA -0.615 55.521 56.400 -0.440 0.000 0.790 46 E CB 2.412 32.102 29.700 -0.017 0.000 1.155 46 E HN 0.228 nan 8.360 nan 0.000 0.402 47 F N 1.874 121.364 119.950 -0.767 0.000 2.532 47 F HA 0.457 4.986 4.527 0.003 0.000 0.321 47 F C -0.329 174.958 175.800 -0.854 0.000 1.089 47 F CA -1.124 56.438 58.000 -0.730 0.000 0.926 47 F CB 1.040 39.697 39.000 -0.572 0.000 1.168 47 F HN 0.358 nan 8.300 nan 0.000 0.459 48 F N 0.606 120.343 119.950 -0.355 0.000 2.538 48 F HA 0.916 5.444 4.527 0.003 0.000 0.325 48 F C -0.314 175.611 175.800 0.209 0.000 1.066 48 F CA -1.834 56.092 58.000 -0.122 0.000 0.946 48 F CB 0.695 39.629 39.000 -0.110 0.000 1.199 48 F HN 0.582 nan 8.300 nan 0.000 0.473 49 A N 1.686 124.731 122.820 0.375 0.000 2.454 49 A HA 0.350 4.672 4.320 0.003 0.000 0.260 49 A C -0.847 176.855 177.584 0.197 0.000 1.106 49 A CA -0.031 52.029 52.037 0.037 0.000 0.780 49 A CB -0.434 18.489 19.000 -0.129 0.000 1.044 49 A HN 0.899 nan 8.150 nan 0.000 0.498 50 H N 4.698 123.733 119.070 -0.058 0.000 2.490 50 H HA 0.323 4.881 4.556 0.003 0.000 0.230 50 H C -2.343 172.971 175.328 -0.023 0.000 1.417 50 H CA -2.133 53.932 56.048 0.029 0.000 1.449 50 H CB 0.916 30.669 29.762 -0.015 0.000 1.649 50 H HN 0.404 nan 8.280 nan 0.000 0.519 51 P HA -0.002 nan 4.420 nan 0.000 0.225 51 P C 1.326 178.627 177.300 0.001 0.000 1.148 51 P CA 1.117 64.222 63.100 0.007 0.000 0.779 51 P CB 0.119 31.823 31.700 0.007 0.000 0.780 52 G N -0.389 108.459 108.800 0.081 0.000 3.141 52 G HA2 0.122 4.084 3.960 0.003 0.000 0.218 52 G HA3 0.122 4.084 3.960 0.003 0.000 0.218 52 G C 0.323 175.148 174.900 -0.124 0.000 1.170 52 G CA -0.208 44.913 45.100 0.035 0.000 0.769 52 G HN 0.239 nan 8.290 nan 0.000 0.546 53 L N 0.672 121.629 121.223 -0.444 0.000 2.456 53 L HA 0.362 4.704 4.340 0.003 0.000 0.272 53 L C -0.610 176.140 176.870 -0.200 0.000 1.189 53 L CA -0.456 54.071 54.840 -0.521 0.000 0.846 53 L CB 1.119 42.756 42.059 -0.703 0.000 1.111 53 L HN -0.062 nan 8.230 nan 0.000 0.475 54 D N 5.858 126.196 120.400 -0.102 0.000 2.412 54 D HA 0.352 4.994 4.640 0.003 0.000 0.224 54 D C -1.958 174.281 176.300 -0.102 0.000 1.093 54 D CA -2.295 51.664 54.000 -0.068 0.000 0.850 54 D CB 1.627 42.419 40.800 -0.013 0.000 1.046 54 D HN 0.353 nan 8.370 nan 0.000 0.507 55 P HA -0.037 nan 4.420 nan 0.000 0.222 55 P C 1.303 178.406 177.300 -0.328 0.000 1.147 55 P CA 0.714 63.590 63.100 -0.374 0.000 0.790 55 P CB 0.307 31.519 31.700 -0.814 0.000 0.780 56 L N -1.881 119.231 121.223 -0.186 0.000 2.509 56 L HA 0.167 4.509 4.340 0.003 0.000 0.222 56 L C 1.516 178.357 176.870 -0.047 0.000 1.123 56 L CA 0.371 55.158 54.840 -0.088 0.000 0.856 56 L CB -0.278 41.778 42.059 -0.004 0.000 0.985 56 L HN -0.094 nan 8.230 nan 0.000 0.456 57 A N -0.861 121.945 122.820 -0.023 0.000 2.701 57 A HA 0.249 4.571 4.320 0.003 0.000 0.297 57 A C 0.481 178.110 177.584 0.074 0.000 1.197 57 A CA -0.149 51.906 52.037 0.030 0.000 0.963 57 A CB 0.170 19.217 19.000 0.078 0.000 1.175 57 A HN 0.115 nan 8.150 nan 0.000 0.531 58 S N -1.190 114.516 115.700 0.010 0.000 2.537 58 S HA 0.384 4.855 4.470 0.003 0.000 0.275 58 S C -0.097 174.496 174.600 -0.012 0.000 1.272 58 S CA -0.289 57.970 58.200 0.099 0.000 1.050 58 S CB 0.271 63.545 63.200 0.122 0.000 0.961 58 S HN 0.493 nan 8.310 nan 0.000 0.496 59 W N 3.632 124.833 121.300 -0.165 0.000 3.239 59 W HA 0.387 5.048 4.660 0.001 0.000 0.348 59 W C -0.461 175.897 176.519 -0.268 0.000 1.183 59 W CA -0.777 56.435 57.345 -0.222 0.000 1.819 59 W CB -0.081 29.212 29.460 -0.278 0.000 1.091 59 W HN 0.515 nan 8.180 nan 0.000 0.629 60 F N 1.761 121.827 119.950 0.193 0.000 2.412 60 F HA 0.366 4.895 4.527 0.005 0.000 0.348 60 F C 1.123 176.974 175.800 0.085 0.000 1.102 60 F CA -0.014 58.072 58.000 0.143 0.000 1.196 60 F CB 0.749 39.820 39.000 0.119 0.000 1.144 60 F HN -0.264 nan 8.300 nan 0.000 0.541 61 S N 1.797 117.657 115.700 0.267 0.000 2.615 61 S HA 0.829 5.301 4.470 0.003 0.000 0.269 61 S C -0.957 173.724 174.600 0.136 0.000 1.161 61 S CA -0.977 57.322 58.200 0.166 0.000 0.817 61 S CB 1.522 64.787 63.200 0.110 0.000 1.131 61 S HN 1.077 nan 8.310 nan 0.000 0.467 62 C N -0.665 118.694 119.300 0.098 0.000 3.332 62 C HA 0.905 5.367 4.460 0.003 0.000 0.329 62 C C -0.523 174.501 174.990 0.056 0.000 1.434 62 C CA -0.746 58.311 59.018 0.066 0.000 1.314 62 C CB 0.527 28.288 27.740 0.035 0.000 1.664 62 C HN 1.134 nan 8.230 nan 0.000 0.457 63 C N 1.536 120.855 119.300 0.031 0.000 2.376 63 C HA 0.721 5.183 4.460 0.003 0.000 0.335 63 C C -0.133 174.860 174.990 0.006 0.000 1.229 63 C CA -0.449 58.580 59.018 0.018 0.000 1.867 63 C CB 0.494 28.226 27.740 -0.014 0.000 2.319 63 C HN 0.798 nan 8.230 nan 0.000 0.515 64 L N 3.507 124.727 121.223 -0.005 0.000 2.277 64 L HA 0.479 4.821 4.340 0.003 0.000 0.284 64 L C 0.137 176.966 176.870 -0.068 0.000 1.028 64 L CA -0.178 54.632 54.840 -0.051 0.000 0.835 64 L CB 0.356 42.335 42.059 -0.134 0.000 1.215 64 L HN 0.657 nan 8.230 nan 0.000 0.425 65 R N 4.723 125.188 120.500 -0.058 0.000 2.204 65 R HA 0.565 4.907 4.340 0.003 0.000 0.341 65 R C -0.936 175.334 176.300 -0.051 0.000 1.035 65 R CA -0.364 55.703 56.100 -0.054 0.000 0.887 65 R CB 0.957 31.221 30.300 -0.059 0.000 1.114 65 R HN 0.520 nan 8.270 nan 0.000 0.473 66 L N 2.495 123.690 121.223 -0.046 0.000 2.322 66 L HA 0.249 4.591 4.340 0.003 0.000 0.281 66 L C 0.605 177.474 176.870 -0.001 0.000 1.014 66 L CA -0.706 54.110 54.840 -0.040 0.000 0.815 66 L CB 1.895 43.915 42.059 -0.066 0.000 1.247 66 L HN 0.494 nan 8.230 nan 0.000 0.421 67 D N 0.606 121.009 120.400 0.005 0.000 2.144 67 D HA -0.126 4.516 4.640 0.003 0.000 0.199 67 D C 0.297 176.618 176.300 0.036 0.000 0.984 67 D CA 1.600 55.611 54.000 0.018 0.000 0.834 67 D CB 0.216 41.025 40.800 0.015 0.000 0.955 67 D HN 0.413 nan 8.370 nan 0.000 0.465 68 D N -0.331 120.100 120.400 0.052 0.000 2.363 68 D HA 0.043 4.685 4.640 0.003 0.000 0.258 68 D C 0.801 177.175 176.300 0.123 0.000 1.259 68 D CA -0.450 53.597 54.000 0.078 0.000 0.921 68 D CB 0.634 41.479 40.800 0.076 0.000 1.201 68 D HN -0.172 nan 8.370 nan 0.000 0.524 69 L N 3.876 125.170 121.223 0.118 0.000 2.046 69 L HA 0.064 4.406 4.340 0.003 0.000 0.208 69 L C 2.002 179.013 176.870 0.235 0.000 1.077 69 L CA 2.462 57.404 54.840 0.169 0.000 0.747 69 L CB -0.683 41.450 42.059 0.124 0.000 0.896 69 L HN 0.365 nan 8.230 nan 0.000 0.432 70 A N -0.523 122.396 122.820 0.164 0.000 1.873 70 A HA -0.326 3.996 4.320 0.003 0.000 0.218 70 A C 2.353 180.055 177.584 0.197 0.000 1.193 70 A CA 2.113 54.248 52.037 0.164 0.000 0.629 70 A CB -0.943 18.118 19.000 0.102 0.000 0.826 70 A HN 0.666 nan 8.150 nan 0.000 0.447 71 E N -1.492 118.806 120.200 0.163 0.000 2.058 71 E HA -0.231 4.121 4.350 0.003 0.000 0.194 71 E C 1.851 178.550 176.600 0.165 0.000 0.997 71 E CA 1.516 57.997 56.400 0.135 0.000 0.801 71 E CB -0.285 29.482 29.700 0.112 0.000 0.746 71 E HN 0.600 nan 8.360 nan 0.000 0.450 72 F N 0.182 120.189 119.950 0.095 0.000 2.102 72 F HA -0.227 4.302 4.527 0.003 0.000 0.298 72 F C 2.197 178.066 175.800 0.115 0.000 1.105 72 F CA 1.738 59.797 58.000 0.098 0.000 1.239 72 F CB -0.489 38.585 39.000 0.123 0.000 0.991 72 F HN 0.128 nan 8.300 nan 0.000 0.474 73 Y N 0.891 121.319 120.300 0.214 0.000 2.224 73 Y HA -0.227 4.324 4.550 0.003 0.000 0.289 73 Y C 2.722 178.619 175.900 -0.005 0.000 1.146 73 Y CA 2.043 60.210 58.100 0.112 0.000 1.182 73 Y CB -0.519 38.024 38.460 0.138 0.000 0.983 73 Y HN 0.032 nan 8.280 nan 0.000 0.524 74 R N -0.061 120.486 120.500 0.078 0.000 2.096 74 R HA -0.197 4.145 4.340 0.003 0.000 0.235 74 R C 2.438 178.653 176.300 -0.142 0.000 1.127 74 R CA 1.798 57.887 56.100 -0.018 0.000 0.968 74 R CB -0.280 30.045 30.300 0.042 0.000 0.861 74 R HN 0.465 nan 8.270 nan 0.000 0.440 75 Q N -0.570 119.115 119.800 -0.191 0.000 2.123 75 Q HA -0.148 4.194 4.340 0.003 0.000 0.199 75 Q C 2.091 177.884 176.000 -0.345 0.000 0.966 75 Q CA 1.553 57.201 55.803 -0.258 0.000 0.845 75 Q CB 0.073 28.638 28.738 -0.288 0.000 0.907 75 Q HN 0.477 nan 8.270 nan 0.000 0.439 76 C N 0.702 119.729 119.300 -0.456 0.000 2.413 76 C HA -0.131 4.331 4.460 0.003 0.000 0.276 76 C C 2.520 177.301 174.990 -0.348 0.000 1.236 76 C CA 0.818 59.578 59.018 -0.431 0.000 1.735 76 C CB -0.717 26.762 27.740 -0.435 0.000 2.031 76 C HN 0.486 nan 8.230 nan 0.000 0.474 77 K N 1.117 121.290 120.400 -0.378 0.000 2.057 77 K HA -0.140 4.182 4.320 0.003 0.000 0.206 77 K C 2.261 178.753 176.600 -0.181 0.000 1.050 77 K CA 1.778 57.902 56.287 -0.272 0.000 0.935 77 K CB -0.317 32.032 32.500 -0.252 0.000 0.715 77 K HN 0.615 nan 8.250 nan 0.000 0.439 78 S N 0.645 116.241 115.700 -0.174 0.000 2.474 78 S HA -0.068 4.404 4.470 0.003 0.000 0.235 78 S C 1.704 176.224 174.600 -0.133 0.000 0.997 78 S CA 1.029 59.152 58.200 -0.129 0.000 0.949 78 S CB -0.268 62.863 63.200 -0.114 0.000 0.766 78 S HN 0.157 nan 8.310 nan 0.000 0.517 79 V N -2.660 117.151 119.914 -0.171 0.000 3.542 79 V HA 0.675 4.797 4.120 0.003 0.000 0.296 79 V C 1.358 177.366 176.094 -0.143 0.000 1.364 79 V CA -0.012 62.191 62.300 -0.163 0.000 1.118 79 V CB -0.939 30.755 31.823 -0.215 0.000 0.972 79 V HN 0.737 nan 8.190 nan 0.000 0.430 80 G N 1.032 109.753 108.800 -0.131 0.000 2.132 80 G HA2 -0.221 3.741 3.960 0.003 0.000 0.228 80 G HA3 -0.221 3.741 3.960 0.003 0.000 0.228 80 G C -0.158 174.687 174.900 -0.091 0.000 1.000 80 G CA 0.155 45.196 45.100 -0.099 0.000 0.693 80 G HN 0.606 nan 8.290 nan 0.000 0.515 81 I N 1.157 121.658 120.570 -0.114 0.000 2.471 81 I HA 0.219 4.391 4.170 0.003 0.000 0.286 81 I C 0.696 176.771 176.117 -0.070 0.000 1.079 81 I CA -0.580 60.682 61.300 -0.064 0.000 1.398 81 I CB 0.860 38.831 38.000 -0.049 0.000 1.403 81 I HN 0.013 nan 8.210 nan 0.000 0.530 82 Q N 5.158 124.930 119.800 -0.047 0.000 2.352 82 Q HA 0.139 4.480 4.340 0.003 0.000 0.260 82 Q C -0.249 175.716 176.000 -0.057 0.000 0.976 82 Q CA 0.010 55.781 55.803 -0.053 0.000 0.881 82 Q CB 0.720 29.429 28.738 -0.049 0.000 1.235 82 Q HN 0.476 nan 8.270 nan 0.000 0.419 83 E N 1.576 121.748 120.200 -0.047 0.000 1.993 83 E HA 0.262 4.614 4.350 0.003 0.000 0.271 83 E C -0.896 175.673 176.600 -0.051 0.000 1.008 83 E CA -0.099 56.279 56.400 -0.037 0.000 0.814 83 E CB 0.226 29.941 29.700 0.025 0.000 1.098 83 E HN 0.666 nan 8.360 nan 0.000 0.407 84 T N -0.539 113.956 114.554 -0.099 0.000 2.778 84 T HA 0.245 4.597 4.350 0.003 0.000 0.293 84 T C 0.651 175.284 174.700 -0.112 0.000 1.144 84 T CA -0.384 61.670 62.100 -0.076 0.000 1.010 84 T CB 1.219 70.055 68.868 -0.055 0.000 1.325 84 T HN 0.164 nan 8.240 nan 0.000 0.515 85 S N -0.795 114.887 115.700 -0.031 0.000 2.523 85 S HA 0.394 4.866 4.470 0.003 0.000 0.217 85 S C 0.655 175.290 174.600 0.059 0.000 0.996 85 S CA 0.409 58.632 58.200 0.038 0.000 0.921 85 S CB -0.443 62.799 63.200 0.071 0.000 0.829 85 S HN 1.299 nan 8.310 nan 0.000 0.495 86 S N -0.753 114.961 115.700 0.024 0.000 2.671 86 S HA 0.813 5.285 4.470 0.003 0.000 0.277 86 S C 0.179 174.801 174.600 0.037 0.000 1.165 86 S CA -0.276 57.953 58.200 0.048 0.000 0.822 86 S CB 0.914 64.140 63.200 0.044 0.000 1.150 86 S HN 1.767 nan 8.310 nan 0.000 0.479 87 G N -0.201 108.650 108.800 0.084 0.000 2.781 87 G HA2 0.298 4.260 3.960 0.003 0.000 0.683 87 G HA3 0.298 4.260 3.960 0.003 0.000 0.683 87 G C -1.104 173.877 174.900 0.136 0.000 1.390 87 G CA -0.121 45.020 45.100 0.069 0.000 0.850 87 G HN 2.233 nan 8.290 nan 0.000 0.557 88 Y N -1.952 118.323 120.300 -0.042 0.000 2.571 88 Y HA 0.829 5.381 4.550 0.003 0.000 0.341 88 Y C -2.241 173.610 175.900 -0.082 0.000 1.076 88 Y CA -2.302 55.760 58.100 -0.063 0.000 1.029 88 Y CB 0.726 39.143 38.460 -0.071 0.000 1.308 88 Y HN 0.681 nan 8.280 nan 0.000 0.461 89 P HA 0.529 nan 4.420 nan 0.000 0.276 89 P C -1.242 176.078 177.300 0.033 0.000 1.252 89 P CA -0.499 62.609 63.100 0.013 0.000 0.802 89 P CB 1.551 33.187 31.700 -0.106 0.000 1.035 90 R N -0.182 120.352 120.500 0.057 0.000 2.733 90 R HA 0.764 5.106 4.340 0.003 0.000 0.272 90 R C -0.957 175.355 176.300 0.019 0.000 1.029 90 R CA -1.026 55.075 56.100 0.003 0.000 0.888 90 R CB 0.853 31.121 30.300 -0.053 0.000 1.251 90 R HN 0.458 nan 8.270 nan 0.000 0.464 91 I N -1.664 118.885 120.570 -0.036 0.000 2.689 91 I HA 0.562 4.734 4.170 0.003 0.000 0.299 91 I C -1.205 174.891 176.117 -0.036 0.000 1.059 91 I CA -1.343 59.986 61.300 0.049 0.000 1.055 91 I CB 2.372 40.403 38.000 0.052 0.000 1.243 91 I HN 0.648 nan 8.210 nan 0.000 0.425 92 H N 3.082 122.293 119.070 0.234 0.000 2.539 92 H HA 0.672 5.230 4.556 0.004 0.000 0.332 92 H C 0.060 175.514 175.328 0.210 0.000 1.031 92 H CA -0.345 55.814 56.048 0.185 0.000 1.206 92 H CB 1.869 31.702 29.762 0.118 0.000 1.446 92 H HN 0.901 nan 8.280 nan 0.000 0.496 93 A N 4.652 127.599 122.820 0.212 0.000 2.425 93 A HA 0.258 4.580 4.320 0.003 0.000 0.242 93 A C -2.207 175.234 177.584 -0.238 0.000 1.077 93 A CA -1.251 50.688 52.037 -0.163 0.000 0.781 93 A CB -0.222 18.732 19.000 -0.076 0.000 1.020 93 A HN 0.490 nan 8.150 nan 0.000 0.494 94 P HA 0.112 nan 4.420 nan 0.000 0.264 94 P C -0.736 176.485 177.300 -0.132 0.000 1.193 94 P CA 0.473 63.439 63.100 -0.224 0.000 0.763 94 P CB 0.371 31.925 31.700 -0.242 0.000 0.810 95 E N 3.684 123.830 120.200 -0.090 0.000 2.244 95 E HA 0.272 4.624 4.350 0.003 0.000 0.260 95 E C -0.792 175.721 176.600 -0.145 0.000 0.884 95 E CA -1.168 55.171 56.400 -0.101 0.000 0.777 95 E CB 1.256 30.902 29.700 -0.089 0.000 1.197 95 E HN 0.294 nan 8.360 nan 0.000 0.416 96 L N 2.905 124.044 121.223 -0.140 0.000 2.584 96 L HA -0.011 4.331 4.340 0.003 0.000 0.272 96 L C -0.039 176.646 176.870 -0.309 0.000 1.195 96 L CA 0.364 55.092 54.840 -0.186 0.000 0.920 96 L CB 0.354 42.337 42.059 -0.127 0.000 1.173 96 L HN 0.507 nan 8.230 nan 0.000 0.489 97 Q N 3.357 122.824 119.800 -0.556 0.000 2.166 97 Q HA 0.326 4.668 4.340 0.003 0.000 0.226 97 Q C 0.427 175.925 176.000 -0.836 0.000 0.989 97 Q CA 0.204 55.459 55.803 -0.912 0.000 0.966 97 Q CB 1.451 28.988 28.738 -2.003 0.000 1.173 97 Q HN 0.782 nan 8.270 nan 0.000 0.509 98 G N 0.786 109.067 108.800 -0.864 0.000 3.455 98 G HA2 0.155 4.117 3.960 0.003 0.000 0.250 98 G HA3 0.155 4.117 3.960 0.003 0.000 0.250 98 G C -0.122 174.545 174.900 -0.387 0.000 1.071 98 G CA -0.202 44.612 45.100 -0.478 0.000 1.812 98 G HN 0.569 nan 8.290 nan 0.000 0.643 99 W N -1.944 119.354 121.300 -0.003 0.000 1.034 99 W HA 0.253 4.914 4.660 0.002 0.000 0.168 99 W C 1.069 177.587 176.519 -0.001 0.000 0.698 99 W CA -0.299 57.045 57.345 -0.002 0.000 0.698 99 W CB -0.429 29.031 29.460 -0.001 0.000 0.803 99 W HN 0.581 nan 8.180 nan 0.000 0.426 100 G N 0.987 109.830 108.800 0.072 0.000 2.284 100 G HA2 -0.220 3.742 3.960 0.003 0.000 0.230 100 G HA3 -0.220 3.742 3.960 0.003 0.000 0.230 100 G C 0.642 175.609 174.900 0.112 0.000 1.021 100 G CA 0.030 45.172 45.100 0.070 0.000 0.619 100 G HN 0.543 nan 8.290 nan 0.000 0.510 101 G N -0.423 108.579 108.800 0.337 0.000 2.588 101 G HA2 0.583 4.545 3.960 0.003 0.000 0.281 101 G HA3 0.583 4.545 3.960 0.003 0.000 0.281 101 G C -0.106 174.901 174.900 0.178 0.000 1.236 101 G CA 0.797 46.148 45.100 0.418 0.000 0.969 101 G HN 0.727 nan 8.290 nan 0.000 0.504 102 T N 0.178 114.878 114.554 0.243 0.000 2.885 102 T HA 0.633 4.985 4.350 0.003 0.000 0.285 102 T C -0.298 174.528 174.700 0.210 0.000 1.019 102 T CA -0.295 61.859 62.100 0.090 0.000 1.010 102 T CB 1.648 70.541 68.868 0.042 0.000 1.022 102 T HN 0.436 nan 8.240 nan 0.000 0.466 103 M N 1.789 121.452 119.600 0.107 0.000 2.433 103 M HA 0.699 5.181 4.480 0.003 0.000 0.290 103 M C -1.651 174.700 176.300 0.084 0.000 1.173 103 M CA -0.645 54.767 55.300 0.186 0.000 0.905 103 M CB 1.926 34.716 32.600 0.317 0.000 1.692 103 M HN 0.838 nan 8.290 nan 0.000 0.462 104 A N 2.254 125.150 122.820 0.127 0.000 2.437 104 A HA 1.047 5.369 4.320 0.003 0.000 0.288 104 A C -1.667 176.049 177.584 0.220 0.000 1.201 104 A CA -0.517 51.609 52.037 0.148 0.000 0.795 104 A CB 1.736 20.829 19.000 0.155 0.000 1.359 104 A HN 0.973 nan 8.150 nan 0.000 0.435 105 A N -0.364 122.638 122.820 0.303 0.000 2.455 105 A HA 0.663 4.985 4.320 0.003 0.000 0.300 105 A C -1.573 176.233 177.584 0.370 0.000 1.040 105 A CA -0.353 51.866 52.037 0.304 0.000 0.697 105 A CB 1.290 20.438 19.000 0.247 0.000 1.265 105 A HN 1.798 nan 8.150 nan 0.000 0.407 106 L N 2.904 124.319 121.223 0.319 0.000 2.341 106 L HA 0.771 5.113 4.340 0.003 0.000 0.278 106 L C -1.169 175.847 176.870 0.243 0.000 1.005 106 L CA -0.384 54.637 54.840 0.302 0.000 0.818 106 L CB 1.911 44.192 42.059 0.370 0.000 1.259 106 L HN 0.442 nan 8.230 nan 0.000 0.418 107 V N 4.811 124.839 119.914 0.190 0.000 2.435 107 V HA 0.452 4.574 4.120 0.003 0.000 0.290 107 V C -0.326 175.782 176.094 0.023 0.000 1.030 107 V CA -0.649 61.725 62.300 0.123 0.000 0.881 107 V CB 1.485 33.386 31.823 0.130 0.000 0.983 107 V HN 0.908 nan 8.190 nan 0.000 0.445 108 D N 5.945 126.297 120.400 -0.079 0.000 2.478 108 D HA 0.361 5.003 4.640 0.003 0.000 0.263 108 D C -2.202 173.844 176.300 -0.424 0.000 1.153 108 D CA -2.294 51.433 54.000 -0.454 0.000 1.038 108 D CB 1.355 42.008 40.800 -0.245 0.000 1.120 108 D HN 0.192 nan 8.370 nan 0.000 0.564 109 P HA 0.009 nan 4.420 nan 0.000 0.231 109 P C -0.016 177.251 177.300 -0.054 0.000 1.158 109 P CA 0.963 63.925 63.100 -0.230 0.000 0.763 109 P CB 0.182 31.701 31.700 -0.301 0.000 0.805 110 D N -2.053 118.253 120.400 -0.157 0.000 2.440 110 D HA 0.180 4.822 4.640 0.003 0.000 0.216 110 D C 1.292 177.420 176.300 -0.287 0.000 1.150 110 D CA 0.275 54.154 54.000 -0.202 0.000 0.832 110 D CB 0.451 41.165 40.800 -0.143 0.000 0.992 110 D HN 0.085 nan 8.370 nan 0.000 0.502 111 G N 1.362 109.973 108.800 -0.315 0.000 2.176 111 G HA2 -0.258 3.704 3.960 0.003 0.000 0.253 111 G HA3 -0.258 3.704 3.960 0.003 0.000 0.253 111 G C 0.629 175.490 174.900 -0.066 0.000 0.979 111 G CA 0.190 45.122 45.100 -0.280 0.000 0.641 111 G HN 0.268 nan 8.290 nan 0.000 0.530 112 T N 1.019 115.569 114.554 -0.007 0.000 2.901 112 T HA 0.452 4.804 4.350 0.003 0.000 0.301 112 T C 0.205 174.966 174.700 0.102 0.000 1.012 112 T CA 0.216 62.370 62.100 0.090 0.000 1.135 112 T CB 1.645 70.581 68.868 0.113 0.000 0.936 112 T HN 0.726 nan 8.240 nan 0.000 0.539 113 L N 5.110 126.402 121.223 0.115 0.000 2.264 113 L HA 0.515 4.857 4.340 0.003 0.000 0.289 113 L C -1.271 175.682 176.870 0.139 0.000 1.044 113 L CA -0.383 54.528 54.840 0.117 0.000 0.807 113 L CB 0.271 42.377 42.059 0.078 0.000 1.192 113 L HN 0.440 nan 8.230 nan 0.000 0.425 114 L N 5.935 127.262 121.223 0.172 0.000 2.262 114 L HA 0.517 4.859 4.340 0.003 0.000 0.288 114 L C 0.204 177.171 176.870 0.162 0.000 1.035 114 L CA -0.181 54.762 54.840 0.173 0.000 0.820 114 L CB 0.990 43.189 42.059 0.234 0.000 1.204 114 L HN 0.524 nan 8.230 nan 0.000 0.424 115 R N 4.347 124.919 120.500 0.120 0.000 2.298 115 R HA 0.494 4.836 4.340 0.003 0.000 0.310 115 R C -0.931 175.433 176.300 0.106 0.000 1.068 115 R CA -0.342 55.830 56.100 0.120 0.000 0.957 115 R CB 0.472 30.832 30.300 0.100 0.000 1.003 115 R HN 0.491 nan 8.270 nan 0.000 0.454 116 L N 5.409 126.714 121.223 0.137 0.000 2.265 116 L HA 0.494 4.836 4.340 0.003 0.000 0.289 116 L C -0.238 176.700 176.870 0.114 0.000 1.033 116 L CA -0.445 54.455 54.840 0.101 0.000 0.814 116 L CB 0.721 42.886 42.059 0.176 0.000 1.203 116 L HN 0.493 nan 8.230 nan 0.000 0.423 117 I N 2.531 123.137 120.570 0.060 0.000 2.509 117 I HA 0.242 4.414 4.170 0.003 0.000 0.293 117 I C -0.191 175.962 176.117 0.060 0.000 1.020 117 I CA -0.751 60.603 61.300 0.089 0.000 1.088 117 I CB 2.313 40.308 38.000 -0.008 0.000 1.267 117 I HN 0.515 nan 8.210 nan 0.000 0.430 118 Q N 5.599 125.462 119.800 0.105 0.000 2.295 118 Q HA 0.219 4.560 4.340 0.003 0.000 0.259 118 Q C -0.592 175.438 176.000 0.050 0.000 0.976 118 Q CA -0.032 55.817 55.803 0.077 0.000 0.923 118 Q CB 0.499 29.293 28.738 0.094 0.000 1.185 118 Q HN 0.418 nan 8.270 nan 0.000 0.410 119 N N 3.123 121.835 118.700 0.021 0.000 2.416 119 N HA -0.005 4.737 4.740 0.003 0.000 0.246 119 N C -0.621 174.902 175.510 0.021 0.000 1.260 119 N CA 0.098 53.150 53.050 0.004 0.000 0.897 119 N CB 0.509 38.994 38.487 -0.004 0.000 1.110 119 N HN 0.597 nan 8.380 nan 0.000 0.439 120 E N 1.883 122.091 120.200 0.013 0.000 2.003 120 E HA 0.147 4.499 4.350 0.003 0.000 0.279 120 E C 0.141 176.750 176.600 0.017 0.000 1.132 120 E CA -0.127 56.286 56.400 0.023 0.000 0.888 120 E CB 0.162 29.873 29.700 0.018 0.000 1.056 120 E HN 0.342 nan 8.360 nan 0.000 0.399 121 L N 0.000 121.235 121.223 0.021 0.000 2.949 121 L HA 0.000 4.342 4.340 0.003 0.000 0.249 121 L CA 0.000 54.849 54.840 0.016 0.000 0.813 121 L CB 0.000 42.070 42.059 0.018 0.000 0.961 121 L HN 0.000 nan 8.230 nan 0.000 0.502