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 1nmm_1_A DATA FIRST_RESID 1 DATA SEQUENCE TELTKcKVSH AIKDIDGYQG ISLLEWAcVL FHTSGYDTQA VVNDNGSTEY DATA SEQUENCE GLFQISDRFW cKSSEFPESE NIcGIScDKL LDDELDDDIA cAKKILAIKG DATA SEQUENCE IDYWKAYKPM cSEKLEQWRc EKP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.733 174.700 0.054 0.000 1.109 1 T CA 0.000 62.126 62.100 0.044 0.000 1.349 1 T CB 0.000 68.890 68.868 0.037 0.000 0.612 2 E N 2.627 122.862 120.200 0.059 0.000 2.003 2 E HA 0.319 4.611 4.350 -0.095 0.000 0.279 2 E C 0.043 176.697 176.600 0.091 0.000 1.132 2 E CA -0.175 56.276 56.400 0.085 0.000 0.888 2 E CB 0.334 30.082 29.700 0.080 0.000 1.056 2 E HN 0.352 nan 8.360 nan 0.000 0.399 3 L N 1.933 123.215 121.223 0.098 0.000 2.479 3 L HA 0.317 4.600 4.340 -0.095 0.000 0.249 3 L C 1.069 177.958 176.870 0.031 0.000 1.178 3 L CA -0.611 54.249 54.840 0.034 0.000 0.811 3 L CB 0.590 42.629 42.059 -0.033 0.000 1.187 3 L HN 0.450 nan 8.230 nan 0.000 0.480 4 T N -3.404 111.106 114.554 -0.074 0.000 2.944 4 T HA 0.205 4.498 4.350 -0.095 0.000 0.284 4 T C 0.721 175.193 174.700 -0.381 0.000 1.010 4 T CA -0.837 61.209 62.100 -0.090 0.000 1.025 4 T CB 1.756 70.592 68.868 -0.053 0.000 1.079 4 T HN 0.648 nan 8.240 nan 0.000 0.516 5 K N -0.349 119.854 120.400 -0.328 0.000 2.063 5 K HA -0.122 4.141 4.320 -0.095 0.000 0.208 5 K C 2.015 178.418 176.600 -0.328 0.000 1.048 5 K CA 1.523 57.549 56.287 -0.435 0.000 0.928 5 K CB -0.566 31.954 32.500 0.033 0.000 0.713 5 K HN 0.711 nan 8.250 nan 0.000 0.442 6 c N 1.080 119.530 118.600 -0.250 0.000 2.435 6 c HA 0.024 4.537 4.570 -0.095 0.000 0.279 6 c C 2.577 176.421 174.090 -0.411 0.000 1.321 6 c CA 0.341 56.454 56.329 -0.360 0.000 1.752 6 c CB -0.488 41.860 42.510 -0.271 0.000 1.959 6 c HN 0.473 nan 8.230 nan 0.000 0.500 7 K N 1.002 121.263 120.400 -0.230 0.000 2.026 7 K HA -0.066 4.197 4.320 -0.095 0.000 0.208 7 K C 1.955 178.470 176.600 -0.142 0.000 1.048 7 K CA 1.243 57.460 56.287 -0.117 0.000 0.929 7 K CB -0.795 31.656 32.500 -0.082 0.000 0.713 7 K HN 0.346 nan 8.250 nan 0.000 0.439 8 V N 1.022 120.783 119.914 -0.255 0.000 2.261 8 V HA -0.239 3.824 4.120 -0.095 0.000 0.246 8 V C 2.306 178.304 176.094 -0.160 0.000 1.047 8 V CA 2.093 64.249 62.300 -0.239 0.000 1.015 8 V CB -0.575 30.990 31.823 -0.431 0.000 0.642 8 V HN 0.269 nan 8.190 nan 0.000 0.446 9 S N -1.237 114.347 115.700 -0.193 0.000 2.383 9 S HA -0.259 4.154 4.470 -0.095 0.000 0.229 9 S C 1.770 176.359 174.600 -0.018 0.000 1.030 9 S CA 1.867 60.001 58.200 -0.110 0.000 1.002 9 S CB -0.493 62.617 63.200 -0.150 0.000 0.829 9 S HN 0.757 nan 8.310 nan 0.000 0.467 10 H N 0.504 119.550 119.070 -0.039 0.000 2.395 10 H HA 0.114 4.613 4.556 -0.095 0.000 0.299 10 H C 2.371 177.678 175.328 -0.034 0.000 1.070 10 H CA 0.749 56.779 56.048 -0.029 0.000 1.356 10 H CB -0.062 29.683 29.762 -0.029 0.000 1.401 10 H HN 0.444 nan 8.280 nan 0.000 0.524 11 A N 1.352 124.219 122.820 0.077 0.000 2.014 11 A HA -0.044 4.219 4.320 -0.095 0.000 0.218 11 A C 1.999 179.581 177.584 -0.004 0.000 1.163 11 A CA 0.901 52.952 52.037 0.024 0.000 0.652 11 A CB -0.531 18.473 19.000 0.006 0.000 0.808 11 A HN 0.557 nan 8.150 nan 0.000 0.449 12 I N -4.522 116.036 120.570 -0.019 0.000 3.884 12 I HA 0.199 4.312 4.170 -0.095 0.000 0.330 12 I C 1.072 177.155 176.117 -0.057 0.000 1.451 12 I CA -0.155 61.109 61.300 -0.060 0.000 1.165 12 I CB 0.068 38.006 38.000 -0.104 0.000 1.097 12 I HN -0.025 nan 8.210 nan 0.000 0.404 13 K N 1.620 122.013 120.400 -0.013 0.000 2.074 13 K HA -0.265 3.998 4.320 -0.095 0.000 0.209 13 K C 1.380 177.971 176.600 -0.014 0.000 1.048 13 K CA 2.471 58.761 56.287 0.006 0.000 0.926 13 K CB -0.348 32.164 32.500 0.019 0.000 0.713 13 K HN 0.467 nan 8.250 nan 0.000 0.444 14 D N 0.678 121.049 120.400 -0.048 0.000 2.351 14 D HA -0.111 4.472 4.640 -0.095 0.000 0.216 14 D C 1.488 177.734 176.300 -0.089 0.000 0.968 14 D CA 0.488 54.449 54.000 -0.066 0.000 0.899 14 D CB 0.049 40.790 40.800 -0.098 0.000 0.907 14 D HN 0.177 nan 8.370 nan 0.000 0.514 15 I N -0.366 120.140 120.570 -0.107 0.000 3.783 15 I HA -0.029 4.083 4.170 -0.095 0.000 0.310 15 I C 0.106 176.265 176.117 0.070 0.000 1.274 15 I CA -0.132 61.098 61.300 -0.116 0.000 1.294 15 I CB 0.174 37.969 38.000 -0.342 0.000 1.051 15 I HN -0.090 nan 8.210 nan 0.000 0.435 16 D N 1.153 121.599 120.400 0.077 0.000 2.426 16 D HA 0.117 4.700 4.640 -0.095 0.000 0.261 16 D C 1.106 177.499 176.300 0.155 0.000 1.245 16 D CA 1.425 55.510 54.000 0.141 0.000 0.917 16 D CB 0.286 41.147 40.800 0.101 0.000 1.123 16 D HN 0.482 nan 8.370 nan 0.000 0.508 17 G N 3.349 112.259 108.800 0.185 0.000 2.195 17 G HA2 -0.330 3.573 3.960 -0.095 0.000 0.246 17 G HA3 -0.330 3.573 3.960 -0.095 0.000 0.246 17 G C 0.273 175.268 174.900 0.159 0.000 0.984 17 G CA 0.180 45.364 45.100 0.141 0.000 0.633 17 G HN 0.592 nan 8.290 nan 0.000 0.525 18 Y N 1.416 121.767 120.300 0.085 0.000 2.620 18 Y HA 0.355 4.837 4.550 -0.114 0.000 0.330 18 Y C 1.385 177.332 175.900 0.078 0.000 1.186 18 Y CA 1.289 59.430 58.100 0.068 0.000 1.467 18 Y CB 0.583 39.077 38.460 0.056 0.000 1.262 18 Y HN 0.395 nan 8.280 nan 0.000 0.550 19 Q N 3.815 123.362 119.800 -0.422 0.000 2.468 19 Q HA -0.233 4.050 4.340 -0.095 0.000 0.256 19 Q C 0.910 176.853 176.000 -0.096 0.000 0.984 19 Q CA 1.698 57.340 55.803 -0.268 0.000 1.110 19 Q CB -1.584 27.040 28.738 -0.190 0.000 1.527 19 Q HN 1.421 nan 8.270 nan 0.000 0.535 20 G N -1.621 107.150 108.800 -0.047 0.000 2.148 20 G HA2 -0.273 3.630 3.960 -0.095 0.000 0.254 20 G HA3 -0.273 3.630 3.960 -0.095 0.000 0.254 20 G C -0.010 174.890 174.900 0.000 0.000 0.981 20 G CA 0.094 45.188 45.100 -0.011 0.000 0.670 20 G HN 0.373 nan 8.290 nan 0.000 0.528 21 I N 2.136 122.716 120.570 0.015 0.000 2.321 21 I HA 0.444 4.557 4.170 -0.095 0.000 0.291 21 I C 1.175 177.348 176.117 0.094 0.000 0.998 21 I CA -0.684 60.586 61.300 -0.049 0.000 1.227 21 I CB 0.834 38.681 38.000 -0.256 0.000 1.368 21 I HN 0.366 nan 8.210 nan 0.000 0.466 22 S N 6.149 121.889 115.700 0.067 0.000 2.655 22 S HA 0.418 4.831 4.470 -0.095 0.000 0.265 22 S C 1.190 175.910 174.600 0.200 0.000 1.240 22 S CA -0.653 57.625 58.200 0.130 0.000 0.986 22 S CB 1.308 64.565 63.200 0.096 0.000 0.985 22 S HN 0.560 nan 8.310 nan 0.000 0.562 23 L N 0.375 121.715 121.223 0.195 0.000 2.083 23 L HA -0.077 4.206 4.340 -0.095 0.000 0.209 23 L C 2.349 179.331 176.870 0.187 0.000 1.083 23 L CA 1.008 55.973 54.840 0.209 0.000 0.752 23 L CB -0.619 41.526 42.059 0.142 0.000 0.899 23 L HN 0.706 nan 8.230 nan 0.000 0.433 24 L N -0.607 120.710 121.223 0.156 0.000 2.017 24 L HA -0.230 4.053 4.340 -0.095 0.000 0.208 24 L C 2.450 179.366 176.870 0.077 0.000 1.073 24 L CA 1.480 56.428 54.840 0.180 0.000 0.745 24 L CB -0.599 41.573 42.059 0.189 0.000 0.894 24 L HN 0.297 nan 8.230 nan 0.000 0.432 25 E N -0.721 119.495 120.200 0.027 0.000 2.110 25 E HA -0.245 4.048 4.350 -0.095 0.000 0.193 25 E C 2.070 178.550 176.600 -0.201 0.000 0.988 25 E CA 1.532 57.879 56.400 -0.089 0.000 0.804 25 E CB -0.156 29.514 29.700 -0.049 0.000 0.745 25 E HN 0.484 nan 8.360 nan 0.000 0.458 26 W N 0.676 121.919 121.300 -0.095 0.000 2.409 26 W HA -0.089 4.598 4.660 0.044 0.000 0.299 26 W C 2.608 179.027 176.519 -0.166 0.000 1.203 26 W CA 0.845 58.099 57.345 -0.153 0.000 1.298 26 W CB -0.125 29.268 29.460 -0.112 0.000 1.127 26 W HN 0.069 nan 8.180 nan 0.000 0.528 27 A N -0.615 122.287 122.820 0.136 0.000 1.917 27 A HA -0.320 3.943 4.320 -0.095 0.000 0.219 27 A C 1.908 179.378 177.584 -0.190 0.000 1.182 27 A CA 1.903 54.029 52.037 0.148 0.000 0.633 27 A CB -1.595 17.578 19.000 0.289 0.000 0.819 27 A HN 0.477 nan 8.150 nan 0.000 0.448 28 c N -1.180 116.907 118.600 -0.854 0.000 2.436 28 c HA -0.043 4.470 4.570 -0.095 0.000 0.277 28 c C 2.687 176.413 174.090 -0.607 0.000 1.241 28 c CA 1.299 56.596 56.329 -1.720 0.000 1.721 28 c CB -1.403 40.120 42.510 -1.646 0.000 2.043 28 c HN 0.414 nan 8.230 nan 0.000 0.472 29 V N 1.370 121.099 119.914 -0.308 0.000 2.287 29 V HA -0.223 3.840 4.120 -0.095 0.000 0.248 29 V C 2.492 178.556 176.094 -0.050 0.000 1.053 29 V CA 2.408 64.638 62.300 -0.118 0.000 1.027 29 V CB -0.681 30.986 31.823 -0.259 0.000 0.646 29 V HN 0.610 nan 8.190 nan 0.000 0.447 30 L N -1.339 119.870 121.223 -0.023 0.000 2.083 30 L HA -0.175 4.108 4.340 -0.095 0.000 0.209 30 L C 2.385 179.114 176.870 -0.236 0.000 1.083 30 L CA 1.708 56.525 54.840 -0.039 0.000 0.752 30 L CB -0.667 41.413 42.059 0.034 0.000 0.899 30 L HN 0.368 nan 8.230 nan 0.000 0.433 31 F N 0.516 120.142 119.950 -0.541 0.000 2.095 31 F HA -0.262 4.202 4.527 -0.105 0.000 0.298 31 F C 2.708 178.165 175.800 -0.572 0.000 1.104 31 F CA 1.754 59.169 58.000 -0.975 0.000 1.232 31 F CB -0.310 38.200 39.000 -0.818 0.000 0.987 31 F HN 0.138 nan 8.300 nan 0.000 0.475 32 H N -1.119 117.794 119.070 -0.262 0.000 2.529 32 H HA 0.030 4.524 4.556 -0.104 0.000 0.277 32 H C 2.067 177.288 175.328 -0.178 0.000 0.999 32 H CA 1.456 57.383 56.048 -0.202 0.000 1.256 32 H CB -0.413 29.346 29.762 -0.004 0.000 1.402 32 H HN 0.302 nan 8.280 nan 0.000 0.566 33 T N -0.286 114.235 114.554 -0.055 0.000 2.901 33 T HA -0.062 4.231 4.350 -0.095 0.000 0.252 33 T C 1.946 176.622 174.700 -0.041 0.000 1.035 33 T CA 1.507 63.631 62.100 0.040 0.000 1.142 33 T CB 0.094 69.082 68.868 0.199 0.000 0.869 33 T HN 0.442 nan 8.240 nan 0.000 0.442 34 S N -0.704 114.910 115.700 -0.142 0.000 2.787 34 S HA 0.450 4.863 4.470 -0.095 0.000 0.255 34 S C 1.468 175.917 174.600 -0.252 0.000 1.051 34 S CA 0.487 58.609 58.200 -0.130 0.000 1.124 34 S CB 0.392 63.574 63.200 -0.031 0.000 1.104 34 S HN 0.661 nan 8.310 nan 0.000 0.623 35 G N 1.350 109.823 108.800 -0.545 0.000 2.225 35 G HA2 -0.323 3.580 3.960 -0.095 0.000 0.267 35 G HA3 -0.323 3.580 3.960 -0.095 0.000 0.267 35 G C 0.274 174.985 174.900 -0.315 0.000 1.024 35 G CA 0.143 44.801 45.100 -0.738 0.000 0.784 35 G HN 0.830 nan 8.290 nan 0.000 0.507 36 Y N -2.359 117.865 120.300 -0.127 0.000 4.324 36 Y HA -0.189 4.296 4.550 -0.108 0.000 0.224 36 Y C 0.905 176.786 175.900 -0.032 0.000 1.113 36 Y CA 0.566 58.638 58.100 -0.047 0.000 1.887 36 Y CB -2.142 36.340 38.460 0.036 0.000 1.602 36 Y HN 0.596 nan 8.280 nan 0.000 0.654 37 D N 0.617 121.062 120.400 0.075 0.000 2.380 37 D HA 0.266 4.849 4.640 -0.095 0.000 0.230 37 D C 1.253 177.588 176.300 0.059 0.000 1.154 37 D CA 0.544 54.578 54.000 0.056 0.000 0.859 37 D CB 0.888 41.699 40.800 0.017 0.000 1.045 37 D HN 0.283 nan 8.370 nan 0.000 0.495 38 T N 0.970 115.565 114.554 0.068 0.000 3.025 38 T HA -0.183 4.110 4.350 -0.095 0.000 0.270 38 T C 1.056 175.809 174.700 0.087 0.000 1.126 38 T CA 1.085 63.231 62.100 0.078 0.000 1.105 38 T CB -0.101 68.808 68.868 0.069 0.000 0.884 38 T HN 0.487 nan 8.240 nan 0.000 0.522 39 Q N 0.580 120.422 119.800 0.070 0.000 2.188 39 Q HA 0.553 4.836 4.340 -0.095 0.000 0.212 39 Q C 0.499 176.531 176.000 0.053 0.000 0.846 39 Q CA -0.438 55.408 55.803 0.071 0.000 0.989 39 Q CB 0.626 29.397 28.738 0.056 0.000 1.114 39 Q HN 0.630 nan 8.270 nan 0.000 0.488 40 A N 0.956 123.803 122.820 0.046 0.000 2.511 40 A HA 0.340 4.603 4.320 -0.095 0.000 0.242 40 A C -0.140 177.434 177.584 -0.017 0.000 1.069 40 A CA 0.126 52.170 52.037 0.012 0.000 0.763 40 A CB 0.498 19.502 19.000 0.007 0.000 1.001 40 A HN 0.138 nan 8.150 nan 0.000 0.498 41 V N 3.737 123.608 119.914 -0.073 0.000 2.524 41 V HA 0.452 4.514 4.120 -0.095 0.000 0.297 41 V C -0.625 175.378 176.094 -0.151 0.000 1.035 41 V CA -0.393 61.794 62.300 -0.188 0.000 0.867 41 V CB 1.594 33.297 31.823 -0.202 0.000 1.004 41 V HN 0.712 nan 8.190 nan 0.000 0.426 42 V N 4.022 123.839 119.914 -0.162 0.000 2.709 42 V HA 0.515 4.577 4.120 -0.095 0.000 0.308 42 V C -0.312 175.721 176.094 -0.101 0.000 1.062 42 V CA -0.893 61.346 62.300 -0.101 0.000 0.901 42 V CB 2.401 34.189 31.823 -0.058 0.000 1.003 42 V HN 0.860 nan 8.190 nan 0.000 0.425 43 N N 2.315 120.970 118.700 -0.075 0.000 2.509 43 N HA 0.557 5.240 4.740 -0.095 0.000 0.287 43 N C -0.999 174.485 175.510 -0.044 0.000 1.121 43 N CA -0.281 52.734 53.050 -0.059 0.000 0.977 43 N CB 1.009 39.466 38.487 -0.050 0.000 1.167 43 N HN 0.752 nan 8.380 nan 0.000 0.476 44 D N 1.076 121.453 120.400 -0.038 0.000 2.337 44 D HA 0.113 4.696 4.640 -0.095 0.000 0.238 44 D C -1.217 175.058 176.300 -0.041 0.000 1.331 44 D CA -0.383 53.596 54.000 -0.036 0.000 0.967 44 D CB -0.325 40.456 40.800 -0.032 0.000 1.382 44 D HN 0.609 nan 8.370 nan 0.000 0.549 45 N N 3.098 121.772 118.700 -0.044 0.000 2.641 45 N HA -0.179 4.504 4.740 -0.095 0.000 0.267 45 N C 0.890 176.356 175.510 -0.073 0.000 1.087 45 N CA 2.310 55.330 53.050 -0.051 0.000 0.731 45 N CB -1.157 37.303 38.487 -0.045 0.000 0.886 45 N HN 0.886 nan 8.380 nan 0.000 0.547 46 G N -0.972 107.783 108.800 -0.076 0.000 2.179 46 G HA2 -0.221 3.682 3.960 -0.095 0.000 0.260 46 G HA3 -0.221 3.682 3.960 -0.095 0.000 0.260 46 G C 0.120 174.945 174.900 -0.125 0.000 0.977 46 G CA 1.058 46.093 45.100 -0.109 0.000 0.641 46 G HN 1.907 nan 8.290 nan 0.000 0.533 47 S N -1.452 114.201 115.700 -0.078 0.000 2.661 47 S HA 0.855 5.268 4.470 -0.095 0.000 0.285 47 S C -0.703 173.905 174.600 0.013 0.000 1.138 47 S CA 0.060 58.239 58.200 -0.034 0.000 0.855 47 S CB 2.569 65.741 63.200 -0.047 0.000 1.136 47 S HN 0.692 nan 8.310 nan 0.000 0.484 48 T N 1.528 116.134 114.554 0.086 0.000 2.841 48 T HA 0.539 4.832 4.350 -0.095 0.000 0.283 48 T C -1.116 173.634 174.700 0.082 0.000 1.000 48 T CA -0.723 61.383 62.100 0.010 0.000 0.977 48 T CB 1.348 70.178 68.868 -0.062 0.000 0.979 48 T HN 0.678 nan 8.240 nan 0.000 0.446 49 E N 1.608 121.778 120.200 -0.050 0.000 2.179 49 E HA 0.470 4.763 4.350 -0.095 0.000 0.275 49 E C -1.333 175.237 176.600 -0.051 0.000 0.945 49 E CA -0.798 55.668 56.400 0.110 0.000 0.792 49 E CB 1.646 31.412 29.700 0.111 0.000 1.125 49 E HN 0.525 nan 8.360 nan 0.000 0.397 50 Y N 0.480 120.868 120.300 0.146 0.000 2.409 50 Y HA 0.507 4.998 4.550 -0.098 0.000 0.343 50 Y C 0.882 176.875 175.900 0.155 0.000 0.973 50 Y CA -0.144 58.035 58.100 0.130 0.000 1.064 50 Y CB 2.060 40.590 38.460 0.117 0.000 1.207 50 Y HN 0.836 nan 8.280 nan 0.000 0.452 51 G N 1.286 110.247 108.800 0.267 0.000 2.697 51 G HA2 -0.297 3.606 3.960 -0.095 0.000 0.240 51 G HA3 -0.297 3.606 3.960 -0.095 0.000 0.240 51 G C 0.467 175.482 174.900 0.192 0.000 1.346 51 G CA -0.013 45.219 45.100 0.219 0.000 0.887 51 G HN 0.848 nan 8.290 nan 0.000 0.569 52 L N -0.897 120.423 121.223 0.162 0.000 2.051 52 L HA 0.062 4.344 4.340 -0.095 0.000 0.214 52 L C 2.468 179.334 176.870 -0.006 0.000 1.076 52 L CA 3.018 57.883 54.840 0.042 0.000 0.758 52 L CB -0.602 41.436 42.059 -0.035 0.000 0.890 52 L HN 0.539 nan 8.230 nan 0.000 0.433 53 F N -1.065 119.010 119.950 0.209 0.000 2.765 53 F HA 0.142 4.599 4.527 -0.116 0.000 0.302 53 F C 0.914 177.033 175.800 0.532 0.000 1.111 53 F CA -0.174 58.061 58.000 0.392 0.000 1.359 53 F CB -0.020 39.181 39.000 0.335 0.000 1.097 53 F HN 0.040 nan 8.300 nan 0.000 0.577 54 Q N 0.973 121.058 119.800 0.473 0.000 2.453 54 Q HA -0.207 4.076 4.340 -0.095 0.000 0.330 54 Q C -0.356 175.899 176.000 0.425 0.000 1.417 54 Q CA 0.583 56.608 55.803 0.369 0.000 0.902 54 Q CB -1.956 26.948 28.738 0.276 0.000 1.154 54 Q HN 0.462 nan 8.270 nan 0.000 0.395 55 I N 0.489 121.302 120.570 0.404 0.000 2.471 55 I HA 0.063 4.176 4.170 -0.095 0.000 0.286 55 I C 1.090 177.454 176.117 0.411 0.000 1.079 55 I CA 0.159 61.637 61.300 0.296 0.000 1.398 55 I CB 1.159 39.261 38.000 0.169 0.000 1.403 55 I HN 0.117 nan 8.210 nan 0.000 0.530 56 S N 3.877 119.869 115.700 0.486 0.000 2.565 56 S HA 0.063 4.476 4.470 -0.095 0.000 0.274 56 S C 0.904 175.769 174.600 0.443 0.000 1.309 56 S CA -0.819 57.674 58.200 0.489 0.000 1.043 56 S CB 0.691 64.191 63.200 0.499 0.000 0.939 56 S HN 0.708 nan 8.310 nan 0.000 0.504 57 D N 3.728 124.356 120.400 0.380 0.000 2.363 57 D HA -0.073 4.510 4.640 -0.095 0.000 0.226 57 D C 1.537 177.992 176.300 0.258 0.000 1.020 57 D CA 0.249 54.417 54.000 0.280 0.000 0.892 57 D CB -0.189 40.802 40.800 0.318 0.000 0.900 57 D HN 0.593 nan 8.370 nan 0.000 0.531 58 R N -0.857 119.739 120.500 0.160 0.000 2.096 58 R HA -0.074 4.208 4.340 -0.095 0.000 0.235 58 R C 0.635 176.687 176.300 -0.413 0.000 1.127 58 R CA 1.445 57.474 56.100 -0.119 0.000 0.968 58 R CB -0.076 29.992 30.300 -0.387 0.000 0.861 58 R HN 0.218 nan 8.270 nan 0.000 0.440 59 F N -4.236 115.680 119.950 -0.057 0.000 2.835 59 F HA 0.226 4.695 4.527 -0.097 0.000 0.341 59 F C 0.865 176.318 175.800 -0.580 0.000 0.940 59 F CA -0.775 56.953 58.000 -0.453 0.000 1.125 59 F CB -0.216 38.231 39.000 -0.921 0.000 0.974 59 F HN -0.059 nan 8.300 nan 0.000 0.601 60 W N 0.560 121.973 121.300 0.189 0.000 2.525 60 W HA 0.236 4.847 4.660 -0.080 0.000 0.288 60 W C 0.899 177.416 176.519 -0.003 0.000 1.200 60 W CA 0.497 57.880 57.345 0.064 0.000 1.349 60 W CB -0.299 29.169 29.460 0.012 0.000 1.102 60 W HN 0.005 nan 8.180 nan 0.000 0.558 61 c N -0.708 117.994 118.600 0.170 0.000 2.971 61 c HA 0.698 5.210 4.570 -0.095 0.000 0.310 61 c C -0.363 173.692 174.090 -0.058 0.000 1.285 61 c CA -1.792 54.551 56.329 0.024 0.000 1.593 61 c CB 1.285 43.773 42.510 -0.037 0.000 2.076 61 c HN 0.130 nan 8.230 nan 0.000 0.472 62 K N 1.620 121.957 120.400 -0.105 0.000 2.227 62 K HA 0.604 4.867 4.320 -0.095 0.000 0.280 62 K C 0.116 176.638 176.600 -0.131 0.000 1.041 62 K CA 0.234 56.440 56.287 -0.135 0.000 0.905 62 K CB 0.942 33.367 32.500 -0.125 0.000 1.068 62 K HN 1.065 nan 8.250 nan 0.000 0.470 63 S N 1.473 117.121 115.700 -0.087 0.000 2.638 63 S HA 0.215 4.628 4.470 -0.095 0.000 0.302 63 S C 0.820 175.430 174.600 0.017 0.000 1.096 63 S CA -0.514 57.672 58.200 -0.024 0.000 0.953 63 S CB 1.610 64.869 63.200 0.099 0.000 1.107 63 S HN 0.629 nan 8.310 nan 0.000 0.503 64 S N -0.175 115.553 115.700 0.047 0.000 2.428 64 S HA -0.070 4.343 4.470 -0.095 0.000 0.230 64 S C 1.480 176.128 174.600 0.080 0.000 1.014 64 S CA 0.802 59.030 58.200 0.047 0.000 0.957 64 S CB -0.669 62.557 63.200 0.044 0.000 0.784 64 S HN 0.850 nan 8.310 nan 0.000 0.499 65 E N 0.260 120.533 120.200 0.121 0.000 2.107 65 E HA -0.081 4.212 4.350 -0.095 0.000 0.191 65 E C -0.283 176.447 176.600 0.217 0.000 0.982 65 E CA 0.657 57.140 56.400 0.139 0.000 0.809 65 E CB 0.066 29.852 29.700 0.142 0.000 0.756 65 E HN 0.515 nan 8.360 nan 0.000 0.459 66 F N 0.545 120.505 119.950 0.016 0.000 2.769 66 F HA 0.409 4.878 4.527 -0.097 0.000 0.358 66 F C -2.593 173.200 175.800 -0.012 0.000 1.285 66 F CA -3.111 54.887 58.000 -0.004 0.000 1.199 66 F CB 1.554 40.547 39.000 -0.013 0.000 1.558 66 F HN -0.137 nan 8.300 nan 0.000 0.583 67 P HA -0.128 nan 4.420 nan 0.000 0.220 67 P C 0.947 178.055 177.300 -0.321 0.000 1.148 67 P CA 1.155 64.146 63.100 -0.182 0.000 0.803 67 P CB 0.217 31.880 31.700 -0.063 0.000 0.782 68 E N -0.109 119.843 120.200 -0.413 0.000 2.403 68 E HA 0.050 4.343 4.350 -0.095 0.000 0.187 68 E C 0.141 176.369 176.600 -0.620 0.000 1.073 68 E CA -0.283 55.902 56.400 -0.359 0.000 0.888 68 E CB -0.130 29.502 29.700 -0.112 0.000 1.035 68 E HN 0.025 nan 8.360 nan 0.000 0.471 69 S N 0.211 115.233 115.700 -1.130 0.000 2.566 69 S HA -0.087 4.326 4.470 -0.095 0.000 0.280 69 S C 1.070 175.458 174.600 -0.354 0.000 1.343 69 S CA -0.100 57.530 58.200 -0.949 0.000 1.036 69 S CB 1.096 63.832 63.200 -0.774 0.000 0.866 69 S HN 0.297 nan 8.310 nan 0.000 0.526 70 E N 2.491 122.594 120.200 -0.162 0.000 2.267 70 E HA -0.205 4.088 4.350 -0.095 0.000 0.197 70 E C 0.867 177.397 176.600 -0.117 0.000 0.998 70 E CA 0.998 57.341 56.400 -0.096 0.000 0.830 70 E CB -0.371 29.304 29.700 -0.042 0.000 0.751 70 E HN 0.846 nan 8.360 nan 0.000 0.491 71 N N 0.022 118.646 118.700 -0.127 0.000 2.699 71 N HA -0.257 4.426 4.740 -0.095 0.000 0.256 71 N C 0.436 175.922 175.510 -0.041 0.000 0.993 71 N CA 0.130 53.132 53.050 -0.079 0.000 0.759 71 N CB -0.829 37.599 38.487 -0.098 0.000 0.906 71 N HN 0.272 nan 8.380 nan 0.000 0.541 72 I N -0.611 119.925 120.570 -0.057 0.000 2.315 72 I HA -0.337 3.775 4.170 -0.095 0.000 0.251 72 I C 2.184 178.355 176.117 0.090 0.000 1.125 72 I CA 1.288 62.575 61.300 -0.022 0.000 1.392 72 I CB -0.342 37.565 38.000 -0.154 0.000 1.065 72 I HN 0.536 nan 8.210 nan 0.000 0.424 73 c N 0.923 119.615 118.600 0.152 0.000 2.500 73 c HA 0.184 4.697 4.570 -0.095 0.000 0.273 73 c C 1.705 175.816 174.090 0.034 0.000 1.428 73 c CA 0.518 56.914 56.329 0.112 0.000 1.766 73 c CB -1.499 41.084 42.510 0.122 0.000 1.817 73 c HN 0.780 nan 8.230 nan 0.000 0.543 74 G N 1.329 110.137 108.800 0.013 0.000 2.333 74 G HA2 -0.244 3.659 3.960 -0.095 0.000 0.296 74 G HA3 -0.244 3.659 3.960 -0.095 0.000 0.296 74 G C -0.417 174.470 174.900 -0.021 0.000 1.059 74 G CA 0.594 45.686 45.100 -0.014 0.000 1.050 74 G HN 0.634 nan 8.290 nan 0.000 0.508 75 I N -0.913 119.640 120.570 -0.027 0.000 2.908 75 I HA 0.558 4.671 4.170 -0.095 0.000 0.300 75 I C 0.117 176.196 176.117 -0.062 0.000 1.385 75 I CA -0.746 60.531 61.300 -0.039 0.000 1.004 75 I CB 1.927 39.907 38.000 -0.032 0.000 1.309 75 I HN 0.296 nan 8.210 nan 0.000 0.449 76 S N 3.793 119.451 115.700 -0.070 0.000 2.548 76 S HA 0.121 4.534 4.470 -0.095 0.000 0.277 76 S C 1.070 175.579 174.600 -0.151 0.000 1.315 76 S CA -0.458 57.682 58.200 -0.099 0.000 1.050 76 S CB 0.816 63.973 63.200 -0.072 0.000 0.918 76 S HN 0.762 nan 8.310 nan 0.000 0.497 77 c N 3.424 121.860 118.600 -0.273 0.000 2.419 77 c HA -0.037 4.476 4.570 -0.095 0.000 0.283 77 c C 2.055 175.932 174.090 -0.355 0.000 1.373 77 c CA 0.243 56.257 56.329 -0.524 0.000 1.781 77 c CB -1.261 40.489 42.510 -1.267 0.000 1.886 77 c HN 0.833 nan 8.230 nan 0.000 0.520 78 D N 0.878 121.173 120.400 -0.175 0.000 2.264 78 D HA -0.088 4.494 4.640 -0.095 0.000 0.208 78 D C 1.991 178.290 176.300 -0.002 0.000 0.966 78 D CA 0.863 54.846 54.000 -0.029 0.000 0.864 78 D CB -0.355 40.445 40.800 -0.000 0.000 0.933 78 D HN 0.463 nan 8.370 nan 0.000 0.499 79 K N 0.380 120.762 120.400 -0.030 0.000 2.504 79 K HA 0.040 4.303 4.320 -0.095 0.000 0.195 79 K C 1.662 178.273 176.600 0.018 0.000 1.036 79 K CA 0.131 56.413 56.287 -0.007 0.000 0.984 79 K CB 0.147 32.633 32.500 -0.023 0.000 0.788 79 K HN 0.298 nan 8.250 nan 0.000 0.488 80 L N 0.292 121.535 121.223 0.033 0.000 2.640 80 L HA 0.159 4.442 4.340 -0.095 0.000 0.230 80 L C 1.144 178.103 176.870 0.148 0.000 1.123 80 L CA 0.054 54.952 54.840 0.097 0.000 0.900 80 L CB 0.113 42.244 42.059 0.120 0.000 1.146 80 L HN -0.048 nan 8.230 nan 0.000 0.484 81 L N 0.178 121.477 121.223 0.127 0.000 2.872 81 L HA 0.197 4.479 4.340 -0.095 0.000 0.245 81 L C -0.139 176.784 176.870 0.088 0.000 1.211 81 L CA -0.295 54.624 54.840 0.132 0.000 1.013 81 L CB -0.270 41.883 42.059 0.157 0.000 1.326 81 L HN 0.262 nan 8.230 nan 0.000 0.525 82 D N -3.213 117.231 120.400 0.073 0.000 2.650 82 D HA 0.189 4.772 4.640 -0.095 0.000 0.255 82 D C 0.044 176.375 176.300 0.052 0.000 1.135 82 D CA -0.628 53.404 54.000 0.053 0.000 1.099 82 D CB 0.669 41.492 40.800 0.039 0.000 1.273 82 D HN -0.235 nan 8.370 nan 0.000 0.628 83 D N -1.046 119.377 120.400 0.039 0.000 2.342 83 D HA 0.089 4.672 4.640 -0.095 0.000 0.221 83 D C -0.510 175.807 176.300 0.028 0.000 1.101 83 D CA 0.105 54.126 54.000 0.035 0.000 0.837 83 D CB 0.113 40.930 40.800 0.028 0.000 0.938 83 D HN 0.403 nan 8.370 nan 0.000 0.508 84 E N 0.791 121.006 120.200 0.026 0.000 2.055 84 E HA 0.139 4.431 4.350 -0.095 0.000 0.274 84 E C 0.434 177.046 176.600 0.020 0.000 0.949 84 E CA -0.388 56.021 56.400 0.016 0.000 0.775 84 E CB 1.270 30.974 29.700 0.007 0.000 1.097 84 E HN -0.146 nan 8.360 nan 0.000 0.404 85 L N 2.850 124.086 121.223 0.022 0.000 2.591 85 L HA 0.029 4.312 4.340 -0.095 0.000 0.228 85 L C 0.885 177.748 176.870 -0.011 0.000 1.133 85 L CA 0.946 55.807 54.840 0.035 0.000 0.880 85 L CB -0.512 41.582 42.059 0.058 0.000 1.033 85 L HN 0.466 nan 8.230 nan 0.000 0.450 86 D N 0.238 120.619 120.400 -0.031 0.000 2.123 86 D HA -0.214 4.369 4.640 -0.095 0.000 0.196 86 D C 1.658 177.903 176.300 -0.091 0.000 0.992 86 D CA 1.632 55.593 54.000 -0.064 0.000 0.833 86 D CB 0.052 40.821 40.800 -0.052 0.000 0.954 86 D HN 0.449 nan 8.370 nan 0.000 0.455 87 D N -0.085 120.273 120.400 -0.069 0.000 2.234 87 D HA -0.105 4.478 4.640 -0.095 0.000 0.205 87 D C 1.101 177.332 176.300 -0.115 0.000 0.962 87 D CA 0.695 54.646 54.000 -0.082 0.000 0.855 87 D CB -0.594 40.176 40.800 -0.050 0.000 0.951 87 D HN 0.135 nan 8.370 nan 0.000 0.500 88 D N 0.619 120.963 120.400 -0.093 0.000 2.117 88 D HA -0.049 4.533 4.640 -0.095 0.000 0.198 88 D C 2.126 178.149 176.300 -0.462 0.000 0.982 88 D CA 0.813 54.733 54.000 -0.134 0.000 0.828 88 D CB -0.163 40.695 40.800 0.096 0.000 0.967 88 D HN 0.265 nan 8.370 nan 0.000 0.464 89 I N 0.868 121.193 120.570 -0.409 0.000 2.252 89 I HA -0.240 3.873 4.170 -0.095 0.000 0.245 89 I C 2.408 178.241 176.117 -0.473 0.000 1.102 89 I CA 0.935 61.897 61.300 -0.564 0.000 1.385 89 I CB -0.272 37.541 38.000 -0.313 0.000 1.064 89 I HN -0.025 nan 8.210 nan 0.000 0.414 90 A N -0.210 122.425 122.820 -0.309 0.000 1.883 90 A HA -0.303 3.960 4.320 -0.095 0.000 0.217 90 A C 2.535 179.972 177.584 -0.244 0.000 1.186 90 A CA 2.042 53.929 52.037 -0.249 0.000 0.624 90 A CB -1.389 17.514 19.000 -0.161 0.000 0.822 90 A HN 0.616 nan 8.150 nan 0.000 0.444 91 c N -0.789 117.669 118.600 -0.237 0.000 2.440 91 c HA 0.133 4.646 4.570 -0.095 0.000 0.278 91 c C 3.168 177.081 174.090 -0.296 0.000 1.295 91 c CA 1.082 57.291 56.329 -0.200 0.000 1.738 91 c CB -1.366 41.056 42.510 -0.146 0.000 1.987 91 c HN 0.674 nan 8.230 nan 0.000 0.492 92 A N 0.386 122.938 122.820 -0.447 0.000 1.902 92 A HA -0.189 4.074 4.320 -0.095 0.000 0.217 92 A C 2.204 179.677 177.584 -0.184 0.000 1.181 92 A CA 1.886 53.698 52.037 -0.375 0.000 0.623 92 A CB -0.602 17.772 19.000 -1.043 0.000 0.818 92 A HN 0.757 nan 8.150 nan 0.000 0.443 93 K N -0.241 119.980 120.400 -0.298 0.000 2.097 93 K HA -0.132 4.130 4.320 -0.095 0.000 0.206 93 K C 2.056 178.647 176.600 -0.015 0.000 1.049 93 K CA 1.560 57.706 56.287 -0.236 0.000 0.933 93 K CB -0.139 32.008 32.500 -0.589 0.000 0.717 93 K HN 0.423 nan 8.250 nan 0.000 0.442 94 K N 0.689 121.044 120.400 -0.074 0.000 2.057 94 K HA -0.051 4.212 4.320 -0.095 0.000 0.206 94 K C 2.083 178.669 176.600 -0.023 0.000 1.050 94 K CA 1.055 57.354 56.287 0.020 0.000 0.935 94 K CB -0.060 32.474 32.500 0.057 0.000 0.715 94 K HN 0.112 nan 8.250 nan 0.000 0.439 95 I N 1.210 121.600 120.570 -0.300 0.000 2.226 95 I HA -0.298 3.815 4.170 -0.095 0.000 0.245 95 I C 2.210 178.276 176.117 -0.084 0.000 1.100 95 I CA 1.176 62.105 61.300 -0.618 0.000 1.374 95 I CB -0.254 37.080 38.000 -1.110 0.000 1.057 95 I HN 0.138 nan 8.210 nan 0.000 0.413 96 L N 0.513 121.837 121.223 0.168 0.000 2.046 96 L HA -0.217 4.066 4.340 -0.095 0.000 0.208 96 L C 2.807 179.791 176.870 0.190 0.000 1.077 96 L CA 1.471 56.483 54.840 0.286 0.000 0.747 96 L CB -0.622 41.694 42.059 0.429 0.000 0.896 96 L HN 0.252 nan 8.230 nan 0.000 0.432 97 A N -0.347 122.605 122.820 0.220 0.000 1.929 97 A HA -0.087 4.176 4.320 -0.095 0.000 0.216 97 A C 2.142 179.796 177.584 0.116 0.000 1.176 97 A CA 1.283 53.411 52.037 0.152 0.000 0.628 97 A CB -0.366 18.764 19.000 0.216 0.000 0.816 97 A HN 0.358 nan 8.150 nan 0.000 0.444 98 I N -1.689 118.968 120.570 0.145 0.000 2.512 98 I HA -0.028 4.085 4.170 -0.095 0.000 0.247 98 I C 2.438 178.649 176.117 0.157 0.000 1.094 98 I CA 1.378 62.776 61.300 0.164 0.000 1.427 98 I CB -0.010 38.154 38.000 0.274 0.000 1.149 98 I HN 0.255 nan 8.210 nan 0.000 0.438 99 K N 0.270 120.775 120.400 0.175 0.000 2.214 99 K HA 0.270 4.533 4.320 -0.095 0.000 0.201 99 K C 0.594 177.272 176.600 0.130 0.000 1.049 99 K CA 0.852 57.237 56.287 0.165 0.000 0.978 99 K CB 0.623 33.261 32.500 0.229 0.000 0.842 99 K HN 0.363 nan 8.250 nan 0.000 0.474 100 G N 0.544 109.425 108.800 0.136 0.000 2.541 100 G HA2 -0.204 3.698 3.960 -0.095 0.000 0.686 100 G HA3 -0.204 3.698 3.960 -0.095 0.000 0.686 100 G C 0.069 175.109 174.900 0.233 0.000 1.286 100 G CA -0.288 44.899 45.100 0.145 0.000 0.894 100 G HN 0.126 nan 8.290 nan 0.000 0.575 101 I N 0.190 120.856 120.570 0.160 0.000 2.423 101 I HA -0.032 4.081 4.170 -0.095 0.000 0.254 101 I C 1.935 178.207 176.117 0.257 0.000 1.151 101 I CA 2.277 63.661 61.300 0.141 0.000 1.421 101 I CB -0.134 37.623 38.000 -0.405 0.000 1.079 101 I HN 0.498 nan 8.210 nan 0.000 0.431 102 D N -0.897 119.616 120.400 0.188 0.000 2.392 102 D HA -0.212 4.371 4.640 -0.095 0.000 0.228 102 D C 1.733 178.116 176.300 0.138 0.000 1.003 102 D CA 0.589 54.698 54.000 0.182 0.000 0.917 102 D CB -0.257 40.625 40.800 0.137 0.000 0.890 102 D HN 0.541 nan 8.370 nan 0.000 0.532 103 Y N 0.196 120.495 120.300 -0.003 0.000 2.274 103 Y HA -0.141 4.346 4.550 -0.104 0.000 0.290 103 Y C 0.569 176.292 175.900 -0.294 0.000 1.145 103 Y CA 0.821 58.770 58.100 -0.252 0.000 1.203 103 Y CB 0.042 38.098 38.460 -0.674 0.000 0.984 103 Y HN -0.070 nan 8.280 nan 0.000 0.533 104 W N 3.278 124.644 121.300 0.109 0.000 2.433 104 W HA 0.177 4.810 4.660 -0.044 0.000 0.331 104 W C 0.756 177.283 176.519 0.014 0.000 1.110 104 W CA -0.672 56.703 57.345 0.050 0.000 1.450 104 W CB 0.671 30.207 29.460 0.126 0.000 1.348 104 W HN 0.179 nan 8.180 nan 0.000 0.415 105 K N 2.085 122.524 120.400 0.065 0.000 2.360 105 K HA -0.121 4.142 4.320 -0.095 0.000 0.201 105 K C 1.963 178.610 176.600 0.078 0.000 1.046 105 K CA 1.100 57.415 56.287 0.047 0.000 0.945 105 K CB 0.198 32.683 32.500 -0.026 0.000 0.750 105 K HN 0.371 nan 8.250 nan 0.000 0.464 106 A N 0.562 123.457 122.820 0.124 0.000 2.067 106 A HA -0.144 4.119 4.320 -0.095 0.000 0.217 106 A C 1.857 179.479 177.584 0.064 0.000 1.156 106 A CA 0.609 52.691 52.037 0.074 0.000 0.683 106 A CB -0.461 18.614 19.000 0.126 0.000 0.808 106 A HN 0.347 nan 8.150 nan 0.000 0.455 107 Y N 1.198 121.494 120.300 -0.007 0.000 2.030 107 Y HA -0.326 4.132 4.550 -0.154 0.000 0.274 107 Y C 2.370 178.231 175.900 -0.065 0.000 1.153 107 Y CA 2.562 60.620 58.100 -0.070 0.000 1.115 107 Y CB -0.494 37.924 38.460 -0.071 0.000 0.969 107 Y HN 0.332 nan 8.280 nan 0.000 0.488 108 K N 0.142 120.431 120.400 -0.185 0.000 2.009 108 K HA -0.164 4.098 4.320 -0.095 0.000 0.210 108 K C -0.614 175.856 176.600 -0.218 0.000 1.049 108 K CA 1.957 58.078 56.287 -0.277 0.000 0.929 108 K CB -1.219 31.235 32.500 -0.077 0.000 0.714 108 K HN 0.331 nan 8.250 nan 0.000 0.440 109 P HA -0.097 nan 4.420 nan 0.000 0.220 109 P C 1.119 178.337 177.300 -0.137 0.000 1.152 109 P CA 1.346 64.376 63.100 -0.117 0.000 0.812 109 P CB 0.107 31.755 31.700 -0.088 0.000 0.792 110 M N -1.653 117.845 119.600 -0.171 0.000 2.421 110 M HA 0.136 4.559 4.480 -0.095 0.000 0.258 110 M C 0.762 177.013 176.300 -0.082 0.000 1.122 110 M CA 0.743 55.937 55.300 -0.176 0.000 1.078 110 M CB 0.084 32.418 32.600 -0.443 0.000 1.380 110 M HN -0.152 nan 8.290 nan 0.000 0.499 111 c N -0.789 117.709 118.600 -0.170 0.000 2.741 111 c HA 0.393 4.906 4.570 -0.095 0.000 0.267 111 c C 1.660 175.580 174.090 -0.283 0.000 1.549 111 c CA -0.396 55.824 56.329 -0.181 0.000 1.772 111 c CB -1.253 41.145 42.510 -0.187 0.000 2.962 111 c HN 0.317 nan 8.230 nan 0.000 0.514 112 S N 1.359 116.917 115.700 -0.236 0.000 2.535 112 S HA 0.075 4.488 4.470 -0.095 0.000 0.214 112 S C 0.600 175.146 174.600 -0.090 0.000 0.980 112 S CA 0.183 58.249 58.200 -0.222 0.000 0.907 112 S CB 0.121 63.194 63.200 -0.211 0.000 0.790 112 S HN 0.926 nan 8.310 nan 0.000 0.510 113 E N -0.228 119.955 120.200 -0.028 0.000 2.454 113 E HA 0.506 4.799 4.350 -0.095 0.000 0.279 113 E C -1.357 175.292 176.600 0.081 0.000 1.029 113 E CA -1.193 55.217 56.400 0.018 0.000 0.831 113 E CB 0.506 30.208 29.700 0.004 0.000 1.405 113 E HN -0.144 nan 8.360 nan 0.000 0.463 114 K N 0.794 121.239 120.400 0.075 0.000 3.419 114 K HA -0.189 4.074 4.320 -0.095 0.000 0.272 114 K C 0.463 177.180 176.600 0.195 0.000 0.973 114 K CA 0.521 56.863 56.287 0.091 0.000 0.749 114 K CB -1.506 31.035 32.500 0.068 0.000 1.403 114 K HN 0.532 nan 8.250 nan 0.000 0.456 115 L N -0.282 121.060 121.223 0.198 0.000 2.375 115 L HA -0.075 4.207 4.340 -0.095 0.000 0.215 115 L C 2.369 179.398 176.870 0.266 0.000 1.108 115 L CA 0.578 55.615 54.840 0.328 0.000 0.830 115 L CB -0.137 42.039 42.059 0.195 0.000 0.959 115 L HN 0.299 nan 8.230 nan 0.000 0.457 116 E N 1.310 121.580 120.200 0.117 0.000 2.118 116 E HA -0.280 4.013 4.350 -0.095 0.000 0.195 116 E C 2.141 178.738 176.600 -0.006 0.000 0.992 116 E CA 1.592 58.027 56.400 0.058 0.000 0.804 116 E CB -0.112 29.601 29.700 0.022 0.000 0.741 116 E HN 0.599 nan 8.360 nan 0.000 0.458 117 Q N -1.126 118.601 119.800 -0.122 0.000 2.297 117 Q HA -0.188 4.095 4.340 -0.095 0.000 0.208 117 Q C 1.482 177.252 176.000 -0.383 0.000 0.981 117 Q CA 1.636 57.248 55.803 -0.317 0.000 0.876 117 Q CB -0.786 27.639 28.738 -0.522 0.000 0.921 117 Q HN 0.423 nan 8.270 nan 0.000 0.446 118 W N 1.536 122.841 121.300 0.009 0.000 3.047 118 W HA 0.184 4.807 4.660 -0.062 0.000 0.250 118 W C 0.856 177.386 176.519 0.018 0.000 1.314 118 W CA -0.684 56.675 57.345 0.024 0.000 1.540 118 W CB 0.332 29.825 29.460 0.056 0.000 1.127 118 W HN 0.024 nan 8.180 nan 0.000 0.679 119 R N 1.261 121.852 120.500 0.152 0.000 2.570 119 R HA 0.147 4.430 4.340 -0.095 0.000 0.277 119 R C -0.524 175.803 176.300 0.046 0.000 1.039 119 R CA -0.057 56.101 56.100 0.098 0.000 1.065 119 R CB 0.428 30.766 30.300 0.064 0.000 0.964 119 R HN 0.032 nan 8.270 nan 0.000 0.428 120 c N 5.163 123.780 118.600 0.029 0.000 2.281 120 c HA 0.359 4.872 4.570 -0.095 0.000 0.325 120 c C 0.752 174.851 174.090 0.015 0.000 1.282 120 c CA -0.590 55.726 56.329 -0.022 0.000 1.640 120 c CB 0.736 43.168 42.510 -0.129 0.000 2.288 120 c HN 0.957 nan 8.230 nan 0.000 0.507 121 E N 2.252 122.462 120.200 0.017 0.000 2.452 121 E HA 0.017 4.310 4.350 -0.095 0.000 0.197 121 E C 0.453 177.089 176.600 0.060 0.000 1.022 121 E CA 0.104 56.526 56.400 0.037 0.000 0.890 121 E CB 0.188 29.899 29.700 0.019 0.000 0.918 121 E HN 0.671 nan 8.360 nan 0.000 0.496 122 K N 2.712 123.154 120.400 0.069 0.000 2.383 122 K HA 0.114 4.377 4.320 -0.095 0.000 0.286 122 K C -2.390 174.348 176.600 0.229 0.000 1.051 122 K CA -1.461 54.896 56.287 0.116 0.000 0.974 122 K CB 0.623 33.185 32.500 0.103 0.000 0.968 122 K HN -0.233 nan 8.250 nan 0.000 0.475 123 P HA 0.000 nan 4.420 nan 0.000 0.216 123 P CA 0.000 63.121 63.100 0.036 0.000 0.800 123 P CB 0.000 31.699 31.700 -0.001 0.000 0.726