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 1b9l_1_B DATA FIRST_RESID 2 DATA SEQUENCE AQPAAIIRIK NLRLRTFIGI KEEEINNRQD IVINVTIHYP ADKARTSEDI DATA SEQUENCE NDALNYRTVT KNIIQHVENN RFSLLEKLTQ DVLDIAREHH WVTYAEVEID DATA SEQUENCE KLHALRYADS VSMTLSWQR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.565 177.584 -0.031 0.000 1.274 2 A CA 0.000 52.020 52.037 -0.029 0.000 0.836 2 A CB 0.000 18.981 19.000 -0.031 0.000 0.831 3 Q N 0.344 120.122 119.800 -0.037 0.000 3.300 3 Q HA 0.457 4.796 4.340 -0.001 0.000 0.271 3 Q C -2.464 173.506 176.000 -0.049 0.000 0.926 3 Q CA -1.272 54.508 55.803 -0.038 0.000 0.788 3 Q CB 0.648 29.364 28.738 -0.037 0.000 1.385 3 Q HN 0.471 nan 8.270 nan 0.000 0.424 4 P HA -0.046 nan 4.420 nan 0.000 0.171 4 P C -1.243 176.013 177.300 -0.075 0.000 1.189 4 P CA 0.570 63.631 63.100 -0.066 0.000 0.880 4 P CB -0.196 31.473 31.700 -0.053 0.000 1.564 5 A N 0.960 123.726 122.820 -0.090 0.000 2.411 5 A HA 0.676 4.995 4.320 -0.001 0.000 0.285 5 A C -0.133 177.335 177.584 -0.193 0.000 1.129 5 A CA -0.586 51.394 52.037 -0.094 0.000 0.736 5 A CB 1.181 20.180 19.000 -0.001 0.000 1.186 5 A HN 0.259 nan 8.150 nan 0.000 0.445 6 A N 2.986 125.607 122.820 -0.333 0.000 2.328 6 A HA 0.716 5.035 4.320 -0.001 0.000 0.284 6 A C -0.295 177.119 177.584 -0.282 0.000 1.160 6 A CA -0.195 51.602 52.037 -0.399 0.000 0.818 6 A CB -0.014 18.515 19.000 -0.785 0.000 1.087 6 A HN 0.764 nan 8.150 nan 0.000 0.504 7 I N 3.521 123.971 120.570 -0.200 0.000 2.382 7 I HA 0.319 4.488 4.170 -0.001 0.000 0.286 7 I C -0.586 175.524 176.117 -0.012 0.000 1.002 7 I CA -0.121 61.072 61.300 -0.179 0.000 1.135 7 I CB 1.395 39.191 38.000 -0.341 0.000 1.288 7 I HN 0.511 nan 8.210 nan 0.000 0.448 8 I N 6.727 127.359 120.570 0.104 0.000 2.339 8 I HA 0.394 4.563 4.170 -0.001 0.000 0.290 8 I C -0.060 176.079 176.117 0.036 0.000 0.994 8 I CA -0.520 60.827 61.300 0.079 0.000 1.191 8 I CB 1.045 39.132 38.000 0.145 0.000 1.343 8 I HN 0.488 nan 8.210 nan 0.000 0.458 9 R N 6.791 127.276 120.500 -0.025 0.000 2.494 9 R HA 0.605 4.944 4.340 -0.001 0.000 0.305 9 R C -0.936 175.322 176.300 -0.071 0.000 0.959 9 R CA -0.776 55.311 56.100 -0.021 0.000 0.864 9 R CB 2.324 32.615 30.300 -0.014 0.000 1.159 9 R HN 0.533 nan 8.270 nan 0.000 0.446 10 I N 3.751 124.293 120.570 -0.047 0.000 2.337 10 I HA 0.197 4.366 4.170 -0.001 0.000 0.285 10 I C -0.184 175.910 176.117 -0.037 0.000 1.041 10 I CA -0.398 60.866 61.300 -0.059 0.000 1.199 10 I CB 0.967 38.949 38.000 -0.029 0.000 1.370 10 I HN 0.307 nan 8.210 nan 0.000 0.470 11 K N 5.625 125.999 120.400 -0.043 0.000 2.258 11 K HA 0.321 4.640 4.320 -0.001 0.000 0.284 11 K C -0.114 176.471 176.600 -0.024 0.000 1.051 11 K CA -0.489 55.781 56.287 -0.029 0.000 0.923 11 K CB 0.453 32.935 32.500 -0.030 0.000 1.046 11 K HN 0.501 nan 8.250 nan 0.000 0.474 12 N N 1.624 120.311 118.700 -0.020 0.000 2.642 12 N HA -0.230 4.509 4.740 -0.001 0.000 0.269 12 N C -1.138 174.360 175.510 -0.020 0.000 1.073 12 N CA -0.129 52.909 53.050 -0.021 0.000 0.748 12 N CB -0.711 37.765 38.487 -0.018 0.000 0.894 12 N HN 0.303 nan 8.380 nan 0.000 0.548 13 L N 1.464 122.675 121.223 -0.021 0.000 2.283 13 L HA 0.238 4.578 4.340 -0.001 0.000 0.287 13 L C 0.209 177.066 176.870 -0.023 0.000 1.073 13 L CA -0.101 54.728 54.840 -0.017 0.000 0.822 13 L CB 0.453 42.504 42.059 -0.014 0.000 1.186 13 L HN 0.136 nan 8.230 nan 0.000 0.436 14 R N 5.505 125.993 120.500 -0.020 0.000 2.207 14 R HA 0.615 4.955 4.340 -0.001 0.000 0.334 14 R C -1.191 175.093 176.300 -0.026 0.000 1.013 14 R CA -0.729 55.356 56.100 -0.025 0.000 0.858 14 R CB 0.902 31.189 30.300 -0.021 0.000 1.094 14 R HN 0.408 nan 8.270 nan 0.000 0.457 15 L N 1.962 123.164 121.223 -0.036 0.000 2.376 15 L HA 0.531 4.871 4.340 -0.001 0.000 0.258 15 L C -0.224 176.613 176.870 -0.055 0.000 1.013 15 L CA -0.780 54.037 54.840 -0.038 0.000 0.822 15 L CB 2.078 44.117 42.059 -0.034 0.000 1.388 15 L HN 0.483 nan 8.230 nan 0.000 0.413 16 R N -0.150 120.312 120.500 -0.064 0.000 2.599 16 R HA 0.839 5.178 4.340 -0.001 0.000 0.295 16 R C -1.048 175.173 176.300 -0.132 0.000 0.963 16 R CA -0.511 55.529 56.100 -0.101 0.000 0.883 16 R CB 2.180 32.413 30.300 -0.112 0.000 1.171 16 R HN 0.695 nan 8.270 nan 0.000 0.450 17 T N 1.530 115.978 114.554 -0.176 0.000 2.733 17 T HA 0.377 4.726 4.350 -0.001 0.000 0.312 17 T C -1.666 172.907 174.700 -0.212 0.000 1.590 17 T CA -0.682 61.308 62.100 -0.184 0.000 1.005 17 T CB 0.528 69.426 68.868 0.050 0.000 1.528 17 T HN 0.275 nan 8.240 nan 0.000 0.496 18 F N 2.563 122.581 119.950 0.114 0.000 2.445 18 F HA 0.624 5.150 4.527 -0.001 0.000 0.359 18 F C 0.459 176.349 175.800 0.149 0.000 1.101 18 F CA -0.489 57.568 58.000 0.095 0.000 1.177 18 F CB 0.483 39.515 39.000 0.053 0.000 1.110 18 F HN 0.241 nan 8.300 nan 0.000 0.522 19 I N 2.963 123.685 120.570 0.253 0.000 2.512 19 I HA 0.784 4.953 4.170 -0.001 0.000 0.287 19 I C 0.134 176.338 176.117 0.146 0.000 1.069 19 I CA -0.630 60.792 61.300 0.205 0.000 1.056 19 I CB 1.651 39.722 38.000 0.118 0.000 1.229 19 I HN 0.783 nan 8.210 nan 0.000 0.429 20 G N 4.613 113.492 108.800 0.132 0.000 2.353 20 G HA2 0.061 4.020 3.960 -0.001 0.000 0.615 20 G HA3 0.061 4.020 3.960 -0.001 0.000 0.615 20 G C -0.547 174.394 174.900 0.069 0.000 1.280 20 G CA -0.375 44.777 45.100 0.087 0.000 1.000 20 G HN 0.517 nan 8.290 nan 0.000 0.516 21 I N -1.371 119.227 120.570 0.046 0.000 4.456 21 I HA 0.377 4.546 4.170 -0.001 0.000 0.329 21 I C 0.987 177.117 176.117 0.022 0.000 1.313 21 I CA -0.583 60.733 61.300 0.027 0.000 1.205 21 I CB -0.305 37.706 38.000 0.019 0.000 1.179 21 I HN 0.384 nan 8.210 nan 0.000 0.419 22 K N 2.449 122.866 120.400 0.028 0.000 2.355 22 K HA 0.080 4.399 4.320 -0.001 0.000 0.270 22 K C 0.824 177.440 176.600 0.027 0.000 1.003 22 K CA -0.250 56.051 56.287 0.023 0.000 0.957 22 K CB 1.093 33.607 32.500 0.024 0.000 0.939 22 K HN 0.051 nan 8.250 nan 0.000 0.482 23 E N 2.136 122.347 120.200 0.018 0.000 2.108 23 E HA -0.312 4.038 4.350 -0.001 0.000 0.203 23 E C 1.705 178.326 176.600 0.034 0.000 1.022 23 E CA 1.736 58.147 56.400 0.018 0.000 0.823 23 E CB 0.065 29.772 29.700 0.012 0.000 0.744 23 E HN 0.662 nan 8.360 nan 0.000 0.456 24 E N 0.566 120.788 120.200 0.038 0.000 2.051 24 E HA -0.194 4.155 4.350 -0.001 0.000 0.192 24 E C 1.930 178.577 176.600 0.079 0.000 0.991 24 E CA 1.029 57.459 56.400 0.050 0.000 0.799 24 E CB 0.065 29.787 29.700 0.036 0.000 0.748 24 E HN 0.304 nan 8.360 nan 0.000 0.449 25 E N 0.439 120.686 120.200 0.079 0.000 2.118 25 E HA -0.193 4.156 4.350 -0.001 0.000 0.195 25 E C 2.292 179.010 176.600 0.197 0.000 0.992 25 E CA 1.478 57.944 56.400 0.112 0.000 0.804 25 E CB -0.295 29.457 29.700 0.088 0.000 0.741 25 E HN 0.565 nan 8.360 nan 0.000 0.458 26 I N -1.548 119.109 120.570 0.145 0.000 2.876 26 I HA -0.012 4.157 4.170 -0.001 0.000 0.264 26 I C 1.590 177.780 176.117 0.122 0.000 1.204 26 I CA 0.669 62.036 61.300 0.113 0.000 1.485 26 I CB -0.049 37.941 38.000 -0.017 0.000 1.103 26 I HN -0.108 nan 8.210 nan 0.000 0.446 27 N N 1.628 120.424 118.700 0.159 0.000 2.395 27 N HA 0.061 4.800 4.740 -0.001 0.000 0.175 27 N C -0.326 175.366 175.510 0.303 0.000 1.029 27 N CA 0.440 53.588 53.050 0.164 0.000 0.897 27 N CB 0.052 38.590 38.487 0.084 0.000 0.991 27 N HN 0.557 nan 8.380 nan 0.000 0.441 28 N N -0.011 118.856 118.700 0.278 0.000 2.238 28 N HA 0.313 5.052 4.740 -0.001 0.000 0.302 28 N C -0.769 174.719 175.510 -0.036 0.000 1.072 28 N CA -0.626 52.508 53.050 0.140 0.000 0.792 28 N CB 2.076 40.599 38.487 0.060 0.000 1.425 28 N HN -0.103 nan 8.380 nan 0.000 0.478 29 R N 1.247 121.552 120.500 -0.326 0.000 2.641 29 R HA 0.227 4.566 4.340 -0.001 0.000 0.269 29 R C -0.345 175.827 176.300 -0.213 0.000 1.074 29 R CA -0.109 55.670 56.100 -0.535 0.000 1.133 29 R CB 0.470 30.415 30.300 -0.592 0.000 1.029 29 R HN 0.503 nan 8.270 nan 0.000 0.488 30 Q N 0.312 120.013 119.800 -0.164 0.000 2.399 30 Q HA 0.239 4.578 4.340 -0.001 0.000 0.276 30 Q C -1.168 174.787 176.000 -0.076 0.000 1.098 30 Q CA -0.811 54.946 55.803 -0.076 0.000 0.827 30 Q CB 2.251 30.969 28.738 -0.033 0.000 1.386 30 Q HN 0.427 nan 8.270 nan 0.000 0.443 31 D N 2.354 122.725 120.400 -0.048 0.000 2.312 31 D HA 0.310 4.950 4.640 -0.001 0.000 0.252 31 D C -0.449 175.813 176.300 -0.062 0.000 1.150 31 D CA 0.161 54.131 54.000 -0.050 0.000 0.870 31 D CB 0.776 41.560 40.800 -0.026 0.000 1.153 31 D HN 0.410 nan 8.370 nan 0.000 0.457 32 I N -1.375 119.156 120.570 -0.067 0.000 2.828 32 I HA 0.605 4.774 4.170 -0.001 0.000 0.302 32 I C -1.034 175.044 176.117 -0.065 0.000 1.101 32 I CA -1.059 60.197 61.300 -0.073 0.000 1.031 32 I CB 2.250 40.199 38.000 -0.084 0.000 1.231 32 I HN -0.092 nan 8.210 nan 0.000 0.427 33 V N 5.690 125.566 119.914 -0.064 0.000 2.444 33 V HA 0.497 4.616 4.120 -0.001 0.000 0.294 33 V C -0.052 176.012 176.094 -0.050 0.000 1.022 33 V CA -0.362 61.907 62.300 -0.052 0.000 0.850 33 V CB 1.811 33.604 31.823 -0.050 0.000 0.992 33 V HN 0.543 nan 8.190 nan 0.000 0.426 34 I N 4.375 124.918 120.570 -0.044 0.000 2.412 34 I HA 0.474 4.643 4.170 -0.001 0.000 0.296 34 I C -0.302 175.797 176.117 -0.029 0.000 0.987 34 I CA -0.401 60.874 61.300 -0.042 0.000 1.180 34 I CB 1.758 39.731 38.000 -0.045 0.000 1.340 34 I HN 0.599 nan 8.210 nan 0.000 0.455 35 N N 4.199 122.884 118.700 -0.024 0.000 2.346 35 N HA 0.560 5.299 4.740 -0.001 0.000 0.289 35 N C -1.423 174.083 175.510 -0.007 0.000 1.027 35 N CA -0.422 52.621 53.050 -0.013 0.000 0.864 35 N CB 2.532 41.016 38.487 -0.006 0.000 1.370 35 N HN 0.177 nan 8.380 nan 0.000 0.481 36 V N 1.276 121.190 119.914 -0.001 0.000 2.604 36 V HA 0.602 4.721 4.120 -0.001 0.000 0.305 36 V C -0.347 175.770 176.094 0.037 0.000 1.043 36 V CA -0.551 61.754 62.300 0.008 0.000 0.888 36 V CB 1.947 33.768 31.823 -0.002 0.000 0.995 36 V HN 0.617 nan 8.190 nan 0.000 0.429 37 T N 5.770 120.367 114.554 0.072 0.000 2.840 37 T HA 0.713 5.062 4.350 -0.001 0.000 0.287 37 T C -0.556 174.274 174.700 0.215 0.000 0.991 37 T CA -0.162 62.029 62.100 0.152 0.000 0.964 37 T CB 1.001 70.001 68.868 0.221 0.000 0.954 37 T HN 0.425 nan 8.240 nan 0.000 0.438 38 I N 3.133 123.866 120.570 0.271 0.000 2.498 38 I HA 0.394 4.563 4.170 -0.001 0.000 0.290 38 I C -0.119 176.310 176.117 0.520 0.000 1.032 38 I CA -0.875 60.631 61.300 0.344 0.000 1.073 38 I CB 1.855 39.984 38.000 0.215 0.000 1.251 38 I HN 0.583 nan 8.210 nan 0.000 0.426 39 H N 5.558 124.837 119.070 0.348 0.000 2.499 39 H HA 0.612 5.167 4.556 -0.001 0.000 0.340 39 H C -1.458 174.144 175.328 0.457 0.000 1.148 39 H CA -0.741 55.511 56.048 0.341 0.000 1.215 39 H CB 2.415 32.349 29.762 0.287 0.000 1.529 39 H HN 0.568 nan 8.280 nan 0.000 0.510 40 Y N -1.585 118.882 120.300 0.280 0.000 2.592 40 Y HA 0.343 4.892 4.550 -0.001 0.000 0.334 40 Y C -3.394 172.586 175.900 0.132 0.000 1.136 40 Y CA -3.353 54.892 58.100 0.242 0.000 1.042 40 Y CB 0.137 38.788 38.460 0.318 0.000 1.325 40 Y HN 0.336 nan 8.280 nan 0.000 0.457 41 P HA 0.066 nan 4.420 nan 0.000 0.260 41 P C 0.372 177.522 177.300 -0.249 0.000 1.172 41 P CA 1.387 64.432 63.100 -0.093 0.000 0.760 41 P CB 0.922 32.580 31.700 -0.071 0.000 0.773 42 A N 4.841 127.526 122.820 -0.225 0.000 1.972 42 A HA -0.212 4.107 4.320 -0.001 0.000 0.219 42 A C 1.814 179.305 177.584 -0.154 0.000 1.169 42 A CA 1.853 53.755 52.037 -0.225 0.000 0.635 42 A CB -0.904 18.003 19.000 -0.155 0.000 0.810 42 A HN 0.639 nan 8.150 nan 0.000 0.446 43 D N 0.191 120.515 120.400 -0.127 0.000 2.097 43 D HA -0.204 4.436 4.640 -0.001 0.000 0.197 43 D C 1.590 177.824 176.300 -0.110 0.000 0.984 43 D CA 1.444 55.384 54.000 -0.099 0.000 0.826 43 D CB -0.537 40.210 40.800 -0.089 0.000 0.973 43 D HN 0.466 nan 8.370 nan 0.000 0.460 44 K N 0.852 121.143 120.400 -0.181 0.000 2.209 44 K HA -0.021 4.298 4.320 -0.001 0.000 0.204 44 K C 2.378 178.952 176.600 -0.044 0.000 1.048 44 K CA 0.995 57.114 56.287 -0.279 0.000 0.940 44 K CB -0.151 31.913 32.500 -0.727 0.000 0.729 44 K HN 0.167 nan 8.250 nan 0.000 0.451 45 A N 1.561 124.413 122.820 0.053 0.000 1.883 45 A HA -0.207 4.112 4.320 -0.001 0.000 0.217 45 A C 2.114 179.784 177.584 0.144 0.000 1.186 45 A CA 1.591 53.751 52.037 0.205 0.000 0.624 45 A CB -0.383 18.613 19.000 -0.008 0.000 0.822 45 A HN 0.138 nan 8.150 nan 0.000 0.444 46 R N -1.219 119.314 120.500 0.055 0.000 2.189 46 R HA -0.032 4.307 4.340 -0.001 0.000 0.223 46 R C 1.618 177.957 176.300 0.065 0.000 1.092 46 R CA 1.423 57.553 56.100 0.050 0.000 0.989 46 R CB -0.351 29.959 30.300 0.016 0.000 0.876 46 R HN 0.435 nan 8.270 nan 0.000 0.457 47 T N -1.317 113.279 114.554 0.070 0.000 3.273 47 T HA 0.110 4.459 4.350 -0.001 0.000 0.254 47 T C 0.680 175.480 174.700 0.167 0.000 1.002 47 T CA 0.010 62.162 62.100 0.086 0.000 0.913 47 T CB -0.168 68.728 68.868 0.047 0.000 1.056 47 T HN 0.054 nan 8.240 nan 0.000 0.576 48 S N 1.106 116.926 115.700 0.201 0.000 2.710 48 S HA 0.105 4.574 4.470 -0.001 0.000 0.224 48 S C 1.423 176.109 174.600 0.144 0.000 0.948 48 S CA 0.130 58.483 58.200 0.254 0.000 0.949 48 S CB -0.083 63.289 63.200 0.286 0.000 0.778 48 S HN 0.862 nan 8.310 nan 0.000 0.498 49 E N -1.378 118.890 120.200 0.113 0.000 2.536 49 E HA 0.127 4.477 4.350 -0.001 0.000 0.220 49 E C 0.264 176.903 176.600 0.065 0.000 0.876 49 E CA 0.131 56.575 56.400 0.072 0.000 1.190 49 E CB -0.136 29.598 29.700 0.058 0.000 1.191 49 E HN 0.315 nan 8.360 nan 0.000 0.557 50 D N 2.460 122.907 120.400 0.079 0.000 2.202 50 D HA 0.094 4.734 4.640 -0.001 0.000 0.214 50 D C 1.393 177.740 176.300 0.078 0.000 0.967 50 D CA 0.749 54.790 54.000 0.069 0.000 0.871 50 D CB 0.098 40.938 40.800 0.067 0.000 1.020 50 D HN 0.353 nan 8.370 nan 0.000 0.474 51 I N -0.360 120.278 120.570 0.114 0.000 3.156 51 I HA 0.220 4.389 4.170 -0.001 0.000 0.306 51 I C 0.409 176.588 176.117 0.103 0.000 1.048 51 I CA -0.616 60.761 61.300 0.130 0.000 1.207 51 I CB 0.847 38.975 38.000 0.213 0.000 1.456 51 I HN -0.075 nan 8.210 nan 0.000 0.616 52 N N 0.267 119.017 118.700 0.084 0.000 2.118 52 N HA 0.075 4.814 4.740 -0.001 0.000 0.226 52 N C -0.079 175.436 175.510 0.008 0.000 1.305 52 N CA -0.159 52.909 53.050 0.031 0.000 0.890 52 N CB -0.094 38.403 38.487 0.016 0.000 1.118 52 N HN 0.704 nan 8.380 nan 0.000 0.511 53 D N 1.405 121.838 120.400 0.056 0.000 2.336 53 D HA 0.214 4.854 4.640 -0.001 0.000 0.229 53 D C 0.779 177.003 176.300 -0.127 0.000 1.061 53 D CA 0.003 54.031 54.000 0.046 0.000 0.875 53 D CB 0.278 41.182 40.800 0.173 0.000 0.904 53 D HN 0.461 nan 8.370 nan 0.000 0.525 54 A N 0.649 123.332 122.820 -0.228 0.000 2.577 54 A HA -0.006 4.314 4.320 -0.001 0.000 0.233 54 A C 0.270 177.278 177.584 -0.960 0.000 1.076 54 A CA -0.129 51.538 52.037 -0.617 0.000 0.767 54 A CB 0.095 18.989 19.000 -0.176 0.000 1.017 54 A HN 0.412 nan 8.150 nan 0.000 0.511 55 L N 1.775 122.192 121.223 -1.344 0.000 2.369 55 L HA 0.168 4.507 4.340 -0.001 0.000 0.279 55 L C -0.110 176.388 176.870 -0.620 0.000 1.108 55 L CA -0.275 53.816 54.840 -1.248 0.000 0.852 55 L CB 0.153 41.516 42.059 -1.161 0.000 1.169 55 L HN 0.795 nan 8.230 nan 0.000 0.452 56 N N 3.975 122.376 118.700 -0.498 0.000 2.511 56 N HA 0.073 4.812 4.740 -0.001 0.000 0.249 56 N C 0.420 175.764 175.510 -0.276 0.000 0.971 56 N CA -0.515 52.313 53.050 -0.369 0.000 0.938 56 N CB 0.827 39.121 38.487 -0.322 0.000 1.131 56 N HN 0.513 nan 8.380 nan 0.000 0.505 57 Y N 2.657 122.863 120.300 -0.158 0.000 2.403 57 Y HA 0.041 4.590 4.550 -0.001 0.000 0.291 57 Y C 1.800 177.652 175.900 -0.081 0.000 1.143 57 Y CA 0.934 58.968 58.100 -0.109 0.000 1.257 57 Y CB -0.219 38.202 38.460 -0.065 0.000 0.984 57 Y HN 0.389 nan 8.280 nan 0.000 0.550 58 R N 0.154 120.469 120.500 -0.308 0.000 2.092 58 R HA -0.074 4.265 4.340 -0.001 0.000 0.231 58 R C 2.061 178.306 176.300 -0.090 0.000 1.119 58 R CA 1.765 57.771 56.100 -0.156 0.000 0.970 58 R CB -0.317 29.820 30.300 -0.272 0.000 0.864 58 R HN 0.410 nan 8.270 nan 0.000 0.440 59 T N 0.340 114.816 114.554 -0.130 0.000 2.770 59 T HA -0.084 4.265 4.350 -0.001 0.000 0.263 59 T C 1.915 176.577 174.700 -0.063 0.000 1.039 59 T CA 1.285 63.327 62.100 -0.096 0.000 1.142 59 T CB -0.134 68.659 68.868 -0.124 0.000 0.868 59 T HN -0.026 nan 8.240 nan 0.000 0.435 60 V N 1.997 121.873 119.914 -0.064 0.000 2.231 60 V HA -0.251 3.869 4.120 -0.001 0.000 0.248 60 V C 2.794 178.879 176.094 -0.015 0.000 1.054 60 V CA 2.363 64.637 62.300 -0.043 0.000 1.015 60 V CB -1.481 30.323 31.823 -0.031 0.000 0.638 60 V HN 0.535 nan 8.190 nan 0.000 0.444 61 T N -0.411 114.152 114.554 0.015 0.000 2.684 61 T HA -0.276 4.073 4.350 -0.001 0.000 0.267 61 T C 1.930 176.638 174.700 0.013 0.000 1.036 61 T CA 1.913 64.027 62.100 0.024 0.000 1.148 61 T CB -0.290 68.611 68.868 0.056 0.000 0.863 61 T HN 0.479 nan 8.240 nan 0.000 0.436 62 K N 0.951 121.353 120.400 0.003 0.000 2.032 62 K HA -0.192 4.128 4.320 -0.001 0.000 0.209 62 K C 2.075 178.681 176.600 0.010 0.000 1.048 62 K CA 1.590 57.878 56.287 0.002 0.000 0.927 62 K CB -0.147 32.344 32.500 -0.015 0.000 0.712 62 K HN 0.183 nan 8.250 nan 0.000 0.441 63 N N 1.006 119.707 118.700 0.001 0.000 2.142 63 N HA -0.125 4.614 4.740 -0.001 0.000 0.186 63 N C 1.929 177.461 175.510 0.037 0.000 1.023 63 N CA 1.266 54.322 53.050 0.010 0.000 0.852 63 N CB -0.276 38.199 38.487 -0.020 0.000 0.998 63 N HN 0.260 nan 8.380 nan 0.000 0.424 64 I N 1.012 121.594 120.570 0.020 0.000 2.127 64 I HA -0.253 3.916 4.170 -0.001 0.000 0.241 64 I C 2.011 178.172 176.117 0.074 0.000 1.075 64 I CA 1.038 62.358 61.300 0.034 0.000 1.334 64 I CB -0.298 37.705 38.000 0.005 0.000 1.040 64 I HN 0.038 nan 8.210 nan 0.000 0.405 65 I N 0.215 120.814 120.570 0.049 0.000 2.127 65 I HA -0.359 3.810 4.170 -0.001 0.000 0.241 65 I C 2.735 178.894 176.117 0.069 0.000 1.075 65 I CA 1.572 62.900 61.300 0.047 0.000 1.334 65 I CB -0.504 37.513 38.000 0.028 0.000 1.040 65 I HN 0.321 nan 8.210 nan 0.000 0.405 66 Q N 0.074 119.916 119.800 0.071 0.000 2.112 66 Q HA -0.312 4.028 4.340 -0.001 0.000 0.206 66 Q C 2.382 178.449 176.000 0.111 0.000 0.987 66 Q CA 1.969 57.817 55.803 0.075 0.000 0.858 66 Q CB -0.209 28.567 28.738 0.064 0.000 0.905 66 Q HN 0.567 nan 8.270 nan 0.000 0.420 67 H N -0.904 118.202 119.070 0.060 0.000 2.395 67 H HA -0.050 4.505 4.556 -0.001 0.000 0.299 67 H C 1.876 177.323 175.328 0.197 0.000 1.070 67 H CA 1.446 57.558 56.048 0.106 0.000 1.356 67 H CB 0.324 30.142 29.762 0.094 0.000 1.401 67 H HN 0.175 nan 8.280 nan 0.000 0.524 68 V N 1.201 121.224 119.914 0.181 0.000 2.323 68 V HA -0.163 3.957 4.120 -0.001 0.000 0.244 68 V C 2.259 178.445 176.094 0.154 0.000 1.041 68 V CA 1.826 64.217 62.300 0.151 0.000 1.025 68 V CB -0.355 31.495 31.823 0.045 0.000 0.656 68 V HN 0.394 nan 8.190 nan 0.000 0.451 69 E N 0.356 120.607 120.200 0.086 0.000 2.208 69 E HA -0.128 4.222 4.350 -0.001 0.000 0.193 69 E C 1.126 177.773 176.600 0.078 0.000 0.988 69 E CA 1.061 57.501 56.400 0.067 0.000 0.828 69 E CB -0.160 29.561 29.700 0.035 0.000 0.763 69 E HN 0.704 nan 8.360 nan 0.000 0.478 70 N N 0.474 119.205 118.700 0.051 0.000 2.327 70 N HA 0.106 4.846 4.740 -0.001 0.000 0.231 70 N C -0.750 174.740 175.510 -0.033 0.000 1.130 70 N CA -0.188 52.875 53.050 0.022 0.000 0.845 70 N CB 0.363 38.855 38.487 0.007 0.000 1.073 70 N HN 0.014 nan 8.380 nan 0.000 0.496 71 N N -0.226 118.462 118.700 -0.020 0.000 2.853 71 N HA 0.413 5.153 4.740 -0.001 0.000 0.258 71 N C -1.305 174.101 175.510 -0.173 0.000 1.444 71 N CA -0.732 52.183 53.050 -0.224 0.000 0.837 71 N CB 1.716 39.859 38.487 -0.573 0.000 1.489 71 N HN -0.076 nan 8.380 nan 0.000 0.529 72 R N 0.565 120.798 120.500 -0.445 0.000 2.534 72 R HA 0.525 4.864 4.340 -0.001 0.000 0.301 72 R C -1.396 174.575 176.300 -0.549 0.000 0.961 72 R CA -0.559 55.404 56.100 -0.230 0.000 0.871 72 R CB 1.305 31.487 30.300 -0.196 0.000 1.170 72 R HN 0.358 nan 8.270 nan 0.000 0.446 73 F N 0.005 119.994 119.950 0.066 0.000 2.495 73 F HA 0.229 4.755 4.527 -0.001 0.000 0.327 73 F C 1.392 177.218 175.800 0.042 0.000 1.103 73 F CA -0.619 57.407 58.000 0.044 0.000 0.949 73 F CB 2.197 41.225 39.000 0.045 0.000 1.142 73 F HN 0.541 nan 8.300 nan 0.000 0.457 74 S N 1.044 116.842 115.700 0.162 0.000 2.404 74 S HA 0.256 4.725 4.470 -0.001 0.000 0.223 74 S C 0.069 174.739 174.600 0.117 0.000 1.040 74 S CA 0.442 58.704 58.200 0.103 0.000 0.957 74 S CB 0.089 63.322 63.200 0.056 0.000 0.826 74 S HN 0.343 nan 8.310 nan 0.000 0.491 75 L N 0.540 121.848 121.223 0.141 0.000 2.388 75 L HA 0.491 4.830 4.340 -0.001 0.000 0.264 75 L C 0.804 177.732 176.870 0.096 0.000 0.998 75 L CA -0.446 54.455 54.840 0.101 0.000 0.817 75 L CB 1.620 43.724 42.059 0.075 0.000 1.338 75 L HN 0.067 nan 8.230 nan 0.000 0.414 76 L N 0.643 121.894 121.223 0.048 0.000 2.042 76 L HA -0.231 4.108 4.340 -0.001 0.000 0.210 76 L C 1.738 178.610 176.870 0.003 0.000 1.076 76 L CA 1.440 56.283 54.840 0.005 0.000 0.749 76 L CB 0.209 42.265 42.059 -0.005 0.000 0.893 76 L HN 0.816 nan 8.230 nan 0.000 0.432 77 E N -0.141 120.074 120.200 0.025 0.000 2.070 77 E HA -0.271 4.078 4.350 -0.001 0.000 0.197 77 E C 2.060 178.685 176.600 0.041 0.000 1.004 77 E CA 1.362 57.779 56.400 0.027 0.000 0.805 77 E CB -0.074 29.646 29.700 0.033 0.000 0.744 77 E HN 0.190 nan 8.360 nan 0.000 0.451 78 K N 0.192 120.641 120.400 0.081 0.000 2.002 78 K HA -0.095 4.224 4.320 -0.001 0.000 0.209 78 K C 1.909 178.593 176.600 0.140 0.000 1.048 78 K CA 0.713 57.081 56.287 0.134 0.000 0.930 78 K CB -0.595 32.026 32.500 0.200 0.000 0.714 78 K HN 0.060 nan 8.250 nan 0.000 0.438 79 L N 0.869 122.138 121.223 0.077 0.000 1.990 79 L HA -0.229 4.110 4.340 -0.001 0.000 0.213 79 L C 1.745 178.533 176.870 -0.137 0.000 1.072 79 L CA 2.141 56.850 54.840 -0.219 0.000 0.755 79 L CB -1.185 40.571 42.059 -0.506 0.000 0.889 79 L HN 0.271 nan 8.230 nan 0.000 0.432 80 T N -1.170 113.332 114.554 -0.085 0.000 2.746 80 T HA -0.233 4.116 4.350 -0.001 0.000 0.267 80 T C 1.760 176.433 174.700 -0.045 0.000 1.039 80 T CA 1.508 63.569 62.100 -0.065 0.000 1.142 80 T CB -0.248 68.595 68.868 -0.043 0.000 0.866 80 T HN 0.373 nan 8.240 nan 0.000 0.444 81 Q N 1.396 121.186 119.800 -0.016 0.000 2.050 81 Q HA -0.135 4.204 4.340 -0.001 0.000 0.202 81 Q C 1.811 177.786 176.000 -0.041 0.000 0.980 81 Q CA 1.788 57.582 55.803 -0.015 0.000 0.840 81 Q CB -0.629 28.117 28.738 0.013 0.000 0.898 81 Q HN 0.383 nan 8.270 nan 0.000 0.424 82 D N -0.955 119.439 120.400 -0.011 0.000 2.116 82 D HA -0.165 4.475 4.640 -0.001 0.000 0.193 82 D C 1.837 178.047 176.300 -0.151 0.000 0.998 82 D CA 1.738 55.702 54.000 -0.061 0.000 0.836 82 D CB -0.263 40.604 40.800 0.112 0.000 0.951 82 D HN 0.182 nan 8.370 nan 0.000 0.449 83 V N 0.597 120.447 119.914 -0.107 0.000 2.307 83 V HA -0.194 3.925 4.120 -0.001 0.000 0.245 83 V C 2.389 178.412 176.094 -0.118 0.000 1.045 83 V CA 1.057 63.291 62.300 -0.111 0.000 1.024 83 V CB -0.544 31.228 31.823 -0.084 0.000 0.651 83 V HN 0.173 nan 8.190 nan 0.000 0.449 84 L N 0.867 122.026 121.223 -0.106 0.000 2.013 84 L HA -0.234 4.105 4.340 -0.001 0.000 0.212 84 L C 2.093 178.851 176.870 -0.187 0.000 1.073 84 L CA 2.180 56.947 54.840 -0.122 0.000 0.753 84 L CB -1.129 40.876 42.059 -0.090 0.000 0.890 84 L HN 0.338 nan 8.230 nan 0.000 0.432 85 D N -0.335 119.951 120.400 -0.190 0.000 2.097 85 D HA -0.187 4.452 4.640 -0.001 0.000 0.195 85 D C 2.316 178.482 176.300 -0.224 0.000 0.989 85 D CA 1.961 55.820 54.000 -0.236 0.000 0.827 85 D CB -0.221 40.469 40.800 -0.183 0.000 0.966 85 D HN 0.466 nan 8.370 nan 0.000 0.456 86 I N 0.997 121.453 120.570 -0.191 0.000 2.454 86 I HA -0.227 3.942 4.170 -0.001 0.000 0.254 86 I C 2.363 178.397 176.117 -0.138 0.000 1.156 86 I CA 0.898 62.101 61.300 -0.161 0.000 1.433 86 I CB -0.110 37.797 38.000 -0.155 0.000 1.082 86 I HN -0.070 nan 8.210 nan 0.000 0.432 87 A N 1.463 124.198 122.820 -0.141 0.000 1.930 87 A HA -0.106 4.213 4.320 -0.001 0.000 0.215 87 A C 2.230 179.734 177.584 -0.133 0.000 1.176 87 A CA 0.882 52.853 52.037 -0.111 0.000 0.632 87 A CB -0.348 18.601 19.000 -0.084 0.000 0.819 87 A HN 0.502 nan 8.150 nan 0.000 0.445 88 R N 0.067 120.425 120.500 -0.236 0.000 2.356 88 R HA 0.197 4.537 4.340 -0.001 0.000 0.234 88 R C 1.201 177.300 176.300 -0.335 0.000 0.929 88 R CA 0.688 56.580 56.100 -0.347 0.000 1.084 88 R CB -0.264 29.571 30.300 -0.775 0.000 1.105 88 R HN 0.621 nan 8.270 nan 0.000 0.515 89 E N 1.148 121.220 120.200 -0.212 0.000 2.077 89 E HA -0.184 4.165 4.350 -0.001 0.000 0.193 89 E C 0.135 176.693 176.600 -0.069 0.000 0.989 89 E CA 0.678 56.988 56.400 -0.149 0.000 0.800 89 E CB -0.031 29.602 29.700 -0.111 0.000 0.746 89 E HN 0.432 nan 8.360 nan 0.000 0.452 90 H N 0.579 119.560 119.070 -0.149 0.000 2.815 90 H HA -0.056 4.499 4.556 -0.001 0.000 0.350 90 H C 1.084 176.369 175.328 -0.071 0.000 1.080 90 H CA 0.659 56.608 56.048 -0.165 0.000 1.433 90 H CB 0.641 30.210 29.762 -0.322 0.000 1.432 90 H HN 0.397 nan 8.280 nan 0.000 0.592 91 H N 2.897 121.726 119.070 -0.402 0.000 2.561 91 H HA -0.099 4.456 4.556 -0.001 0.000 0.278 91 H C 0.793 176.309 175.328 0.314 0.000 1.014 91 H CA 0.261 56.279 56.048 -0.050 0.000 1.211 91 H CB -0.136 29.580 29.762 -0.077 0.000 1.365 91 H HN 0.546 nan 8.280 nan 0.000 0.594 92 W N 1.529 122.809 121.300 -0.034 0.000 2.737 92 W HA 0.186 4.845 4.660 -0.002 0.000 0.262 92 W C 0.580 177.247 176.519 0.247 0.000 1.282 92 W CA -0.723 56.709 57.345 0.144 0.000 1.386 92 W CB -0.319 29.234 29.460 0.155 0.000 1.099 92 W HN -0.137 nan 8.180 nan 0.000 0.621 93 V N 2.376 122.566 119.914 0.461 0.000 2.452 93 V HA -0.101 4.018 4.120 -0.001 0.000 0.286 93 V C 1.294 177.694 176.094 0.511 0.000 0.995 93 V CA 1.117 63.670 62.300 0.422 0.000 1.116 93 V CB 0.123 32.105 31.823 0.264 0.000 0.954 93 V HN 0.054 nan 8.190 nan 0.000 0.473 94 T N 3.867 118.702 114.554 0.467 0.000 2.852 94 T HA 0.046 4.395 4.350 -0.001 0.000 0.256 94 T C 0.001 174.907 174.700 0.344 0.000 1.038 94 T CA 1.168 63.483 62.100 0.358 0.000 1.141 94 T CB 0.023 69.064 68.868 0.288 0.000 0.869 94 T HN 0.640 nan 8.240 nan 0.000 0.439 95 Y N 0.228 120.658 120.300 0.216 0.000 2.513 95 Y HA 0.585 5.134 4.550 -0.002 0.000 0.340 95 Y C -1.725 174.278 175.900 0.173 0.000 1.055 95 Y CA -1.481 56.672 58.100 0.088 0.000 1.020 95 Y CB 1.230 39.524 38.460 -0.277 0.000 1.301 95 Y HN 0.075 nan 8.280 nan 0.000 0.453 96 A N 4.786 127.369 122.820 -0.394 0.000 2.449 96 A HA 0.702 5.021 4.320 -0.001 0.000 0.302 96 A C -1.642 175.623 177.584 -0.533 0.000 1.048 96 A CA -0.703 51.170 52.037 -0.273 0.000 0.708 96 A CB 1.881 20.851 19.000 -0.049 0.000 1.274 96 A HN 0.760 nan 8.150 nan 0.000 0.410 97 E N 1.033 121.075 120.200 -0.264 0.000 2.293 97 E HA 0.648 4.997 4.350 -0.001 0.000 0.270 97 E C -1.941 174.630 176.600 -0.048 0.000 0.879 97 E CA -0.542 55.763 56.400 -0.158 0.000 0.756 97 E CB 2.280 31.971 29.700 -0.015 0.000 1.208 97 E HN 0.438 nan 8.360 nan 0.000 0.428 98 V N 3.577 123.468 119.914 -0.038 0.000 2.569 98 V HA 0.306 4.425 4.120 -0.001 0.000 0.301 98 V C -0.788 175.294 176.094 -0.019 0.000 1.044 98 V CA -0.721 61.561 62.300 -0.029 0.000 0.874 98 V CB 1.766 33.560 31.823 -0.047 0.000 1.002 98 V HN 0.697 nan 8.190 nan 0.000 0.424 99 E N 4.964 125.156 120.200 -0.013 0.000 2.176 99 E HA 0.644 4.993 4.350 -0.001 0.000 0.267 99 E C -1.482 175.101 176.600 -0.029 0.000 0.893 99 E CA -0.609 55.782 56.400 -0.014 0.000 0.761 99 E CB 1.672 31.371 29.700 -0.001 0.000 1.133 99 E HN 0.656 nan 8.360 nan 0.000 0.409 100 I N 4.224 124.771 120.570 -0.037 0.000 2.410 100 I HA 0.236 4.405 4.170 -0.001 0.000 0.286 100 I C -0.537 175.550 176.117 -0.050 0.000 1.009 100 I CA -0.738 60.530 61.300 -0.053 0.000 1.111 100 I CB 1.580 39.536 38.000 -0.074 0.000 1.262 100 I HN 0.410 nan 8.210 nan 0.000 0.443 101 D N 6.840 127.207 120.400 -0.055 0.000 2.249 101 D HA 0.136 4.775 4.640 -0.001 0.000 0.246 101 D C -0.214 176.042 176.300 -0.073 0.000 1.114 101 D CA -0.212 53.751 54.000 -0.061 0.000 0.854 101 D CB 2.148 42.907 40.800 -0.068 0.000 1.132 101 D HN 0.355 nan 8.370 nan 0.000 0.461 102 K N 4.074 124.432 120.400 -0.070 0.000 2.300 102 K HA 0.144 4.464 4.320 -0.001 0.000 0.264 102 K C -0.578 175.962 176.600 -0.100 0.000 1.083 102 K CA -0.797 55.449 56.287 -0.069 0.000 0.958 102 K CB 0.334 32.808 32.500 -0.043 0.000 1.318 102 K HN 0.163 nan 8.250 nan 0.000 0.448 103 L N 5.628 126.765 121.223 -0.143 0.000 2.584 103 L HA -0.039 4.301 4.340 -0.001 0.000 0.272 103 L C 0.114 176.834 176.870 -0.251 0.000 1.195 103 L CA 0.966 55.627 54.840 -0.298 0.000 0.920 103 L CB -0.737 41.148 42.059 -0.291 0.000 1.173 103 L HN 0.739 nan 8.230 nan 0.000 0.489 104 H N 1.896 120.961 119.070 -0.008 0.000 2.750 104 H HA -0.196 4.359 4.556 -0.002 0.000 0.327 104 H C 1.109 176.426 175.328 -0.018 0.000 1.199 104 H CA 0.690 56.732 56.048 -0.010 0.000 1.149 104 H CB -1.333 28.425 29.762 -0.007 0.000 1.543 104 H HN 0.721 nan 8.280 nan 0.000 0.427 105 A N 0.292 123.129 122.820 0.028 0.000 1.924 105 A HA 0.176 4.496 4.320 -0.001 0.000 0.211 105 A C 1.072 178.657 177.584 0.002 0.000 1.198 105 A CA 0.515 52.558 52.037 0.010 0.000 0.657 105 A CB 0.659 19.654 19.000 -0.009 0.000 0.852 105 A HN 0.160 nan 8.150 nan 0.000 0.454 106 L N 0.909 122.132 121.223 0.001 0.000 2.322 106 L HA 0.375 4.714 4.340 -0.001 0.000 0.279 106 L C 0.440 177.280 176.870 -0.050 0.000 1.036 106 L CA -0.427 54.396 54.840 -0.029 0.000 0.807 106 L CB 1.206 43.258 42.059 -0.012 0.000 1.226 106 L HN 0.511 nan 8.230 nan 0.000 0.433 107 R N 2.409 122.801 120.500 -0.181 0.000 2.390 107 R HA 0.369 4.709 4.340 -0.001 0.000 0.291 107 R C -0.864 175.228 176.300 -0.347 0.000 1.070 107 R CA -0.351 55.550 56.100 -0.332 0.000 1.014 107 R CB 0.297 30.233 30.300 -0.607 0.000 1.007 107 R HN 0.520 nan 8.270 nan 0.000 0.466 108 Y N -1.776 118.545 120.300 0.034 0.000 4.950 108 Y HA -0.215 4.336 4.550 0.001 0.000 0.263 108 Y C -0.310 175.614 175.900 0.040 0.000 0.909 108 Y CA 0.155 58.273 58.100 0.029 0.000 1.862 108 Y CB -2.189 36.283 38.460 0.019 0.000 1.328 108 Y HN 0.955 nan 8.280 nan 0.000 0.547 109 A N -0.308 122.618 122.820 0.177 0.000 2.435 109 A HA 0.740 5.060 4.320 -0.001 0.000 0.304 109 A C 0.657 178.328 177.584 0.144 0.000 1.064 109 A CA -0.145 51.968 52.037 0.126 0.000 0.727 109 A CB 0.969 20.018 19.000 0.080 0.000 1.284 109 A HN -0.072 nan 8.150 nan 0.000 0.415 110 D N 0.635 121.098 120.400 0.106 0.000 2.117 110 D HA 0.031 4.670 4.640 -0.001 0.000 0.197 110 D C 1.083 177.342 176.300 -0.069 0.000 0.987 110 D CA 2.394 56.445 54.000 0.084 0.000 0.829 110 D CB 0.079 40.905 40.800 0.043 0.000 0.961 110 D HN 0.840 nan 8.370 nan 0.000 0.460 111 S N -2.290 113.384 115.700 -0.043 0.000 2.660 111 S HA 0.406 4.876 4.470 -0.001 0.000 0.264 111 S C -1.628 172.952 174.600 -0.034 0.000 1.131 111 S CA -0.980 57.171 58.200 -0.080 0.000 0.846 111 S CB 1.588 64.709 63.200 -0.132 0.000 1.151 111 S HN 0.004 nan 8.310 nan 0.000 0.486 112 V N 1.754 121.645 119.914 -0.038 0.000 2.686 112 V HA 0.874 4.994 4.120 -0.001 0.000 0.306 112 V C -0.644 175.434 176.094 -0.028 0.000 1.065 112 V CA 0.547 62.835 62.300 -0.021 0.000 0.894 112 V CB 1.580 33.395 31.823 -0.013 0.000 1.004 112 V HN 1.762 nan 8.190 nan 0.000 0.424 113 S N 6.247 121.935 115.700 -0.020 0.000 2.599 113 S HA 0.858 5.328 4.470 -0.001 0.000 0.294 113 S C -0.784 173.809 174.600 -0.013 0.000 1.094 113 S CA -0.825 57.362 58.200 -0.022 0.000 0.931 113 S CB 1.920 65.107 63.200 -0.021 0.000 1.093 113 S HN 1.243 nan 8.310 nan 0.000 0.488 114 M N 2.360 121.950 119.600 -0.016 0.000 2.190 114 M HA 0.578 5.058 4.480 -0.001 0.000 0.312 114 M C -1.369 174.926 176.300 -0.008 0.000 0.990 114 M CA 0.229 55.524 55.300 -0.009 0.000 0.927 114 M CB 1.842 34.434 32.600 -0.013 0.000 1.571 114 M HN 0.753 nan 8.290 nan 0.000 0.427 115 T N 5.971 120.527 114.554 0.002 0.000 2.829 115 T HA 0.754 5.103 4.350 -0.001 0.000 0.280 115 T C -0.895 173.812 174.700 0.012 0.000 0.999 115 T CA -0.609 61.495 62.100 0.007 0.000 0.983 115 T CB 1.083 69.963 68.868 0.020 0.000 0.968 115 T HN 0.666 nan 8.240 nan 0.000 0.446 116 L N 2.332 123.558 121.223 0.005 0.000 2.409 116 L HA 0.751 5.090 4.340 -0.001 0.000 0.262 116 L C -0.183 176.684 176.870 -0.005 0.000 0.992 116 L CA -0.827 54.019 54.840 0.010 0.000 0.817 116 L CB 2.429 44.491 42.059 0.006 0.000 1.350 116 L HN 0.837 nan 8.230 nan 0.000 0.411 117 S N 0.010 115.716 115.700 0.009 0.000 2.661 117 S HA 0.746 5.215 4.470 -0.001 0.000 0.285 117 S C -1.759 172.871 174.600 0.050 0.000 1.138 117 S CA -0.761 57.401 58.200 -0.062 0.000 0.855 117 S CB 2.428 65.593 63.200 -0.059 0.000 1.136 117 S HN 0.651 nan 8.310 nan 0.000 0.484 118 W N 0.856 121.986 121.300 -0.284 0.000 3.138 118 W HA 0.597 5.256 4.660 -0.002 0.000 0.331 118 W C -1.305 175.171 176.519 -0.072 0.000 1.166 118 W CA -0.274 56.989 57.345 -0.136 0.000 1.212 118 W CB 1.575 30.966 29.460 -0.115 0.000 1.399 118 W HN 0.749 nan 8.180 nan 0.000 0.514 119 Q N 3.619 122.967 119.800 -0.753 0.000 2.378 119 Q HA 0.656 4.995 4.340 -0.001 0.000 0.276 119 Q C -0.203 175.035 176.000 -1.270 0.000 1.083 119 Q CA -0.731 54.675 55.803 -0.661 0.000 0.856 119 Q CB 2.260 30.814 28.738 -0.307 0.000 1.383 119 Q HN 0.792 nan 8.270 nan 0.000 0.458 120 R N 0.000 120.121 120.500 -0.632 0.000 2.786 120 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 120 R CA 0.000 55.843 56.100 -0.428 0.000 0.921 120 R CB 0.000 30.095 30.300 -0.342 0.000 0.687 120 R HN 0.000 nan 8.270 nan 0.000 0.535