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 1f6s_1_D DATA FIRST_RESID 1 DATA SEQUENCE EQLTKcEVFR ELKDLKGYGG VSLPEWVcTT FHTSGYDTQA IVQNNDSTEY DATA SEQUENCE GLFQINNKIW cKDDQNPHSS NIcNIScDKF LDDDLTDDIM cVKKILDKVG DATA SEQUENCE INYWLAHKAL cSEKLDQWLc EK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.626 176.600 0.042 0.000 1.382 1 E CA 0.000 56.421 56.400 0.035 0.000 0.976 1 E CB 0.000 29.718 29.700 0.030 0.000 0.812 2 Q N 5.485 125.315 119.800 0.051 0.000 2.360 2 Q HA 0.469 4.809 4.340 0.000 0.000 0.254 2 Q C -0.712 175.340 176.000 0.086 0.000 0.975 2 Q CA -0.550 55.301 55.803 0.079 0.000 0.912 2 Q CB 0.664 29.450 28.738 0.080 0.000 1.212 2 Q HN 0.658 nan 8.270 nan 0.000 0.452 3 L N 2.239 123.518 121.223 0.092 0.000 2.454 3 L HA 0.513 4.853 4.340 0.000 0.000 0.256 3 L C 0.725 177.622 176.870 0.044 0.000 1.136 3 L CA -0.687 54.171 54.840 0.030 0.000 0.804 3 L CB 1.337 43.365 42.059 -0.051 0.000 1.181 3 L HN 0.684 nan 8.230 nan 0.000 0.469 4 T N -3.346 111.182 114.554 -0.044 0.000 2.952 4 T HA 0.250 4.600 4.350 0.000 0.000 0.286 4 T C 0.775 175.316 174.700 -0.265 0.000 1.024 4 T CA -0.819 61.262 62.100 -0.032 0.000 1.029 4 T CB 1.753 70.630 68.868 0.016 0.000 1.094 4 T HN 0.612 nan 8.240 nan 0.000 0.515 5 K N -0.175 120.125 120.400 -0.167 0.000 2.052 5 K HA -0.191 4.129 4.320 0.000 0.000 0.215 5 K C 2.169 178.727 176.600 -0.071 0.000 1.053 5 K CA 2.249 58.443 56.287 -0.155 0.000 0.934 5 K CB -0.692 31.877 32.500 0.116 0.000 0.717 5 K HN 0.743 nan 8.250 nan 0.000 0.450 6 c N 0.745 119.328 118.600 -0.028 0.000 2.440 6 c HA -0.043 4.527 4.570 0.000 0.000 0.278 6 c C 2.346 176.457 174.090 0.036 0.000 1.295 6 c CA 0.708 57.041 56.329 0.006 0.000 1.738 6 c CB -0.752 41.740 42.510 -0.031 0.000 1.987 6 c HN 0.578 nan 8.230 nan 0.000 0.492 7 E N 0.198 120.381 120.200 -0.027 0.000 2.077 7 E HA -0.176 4.174 4.350 0.000 0.000 0.193 7 E C 2.154 178.727 176.600 -0.044 0.000 0.989 7 E CA 1.321 57.703 56.400 -0.030 0.000 0.800 7 E CB -0.097 29.573 29.700 -0.050 0.000 0.746 7 E HN 0.457 nan 8.360 nan 0.000 0.452 8 V N 0.856 120.693 119.914 -0.128 0.000 2.295 8 V HA -0.259 3.861 4.120 0.000 0.000 0.246 8 V C 1.974 178.045 176.094 -0.038 0.000 1.049 8 V CA 1.796 64.002 62.300 -0.157 0.000 1.024 8 V CB -0.514 31.103 31.823 -0.343 0.000 0.648 8 V HN 0.261 nan 8.190 nan 0.000 0.447 9 F N 1.002 120.898 119.950 -0.090 0.000 2.091 9 F HA -0.233 4.294 4.527 0.000 0.000 0.299 9 F C 2.642 178.430 175.800 -0.020 0.000 1.103 9 F CA 1.928 59.915 58.000 -0.021 0.000 1.228 9 F CB -0.144 38.857 39.000 0.002 0.000 0.984 9 F HN -0.005 nan 8.300 nan 0.000 0.477 10 R N -0.130 120.488 120.500 0.196 0.000 2.090 10 R HA -0.097 4.243 4.340 0.000 0.000 0.228 10 R C 1.998 178.302 176.300 0.007 0.000 1.110 10 R CA 1.493 57.658 56.100 0.110 0.000 0.973 10 R CB -0.457 29.901 30.300 0.097 0.000 0.869 10 R HN 0.403 nan 8.270 nan 0.000 0.440 11 E N 0.603 120.789 120.200 -0.022 0.000 2.285 11 E HA -0.034 4.316 4.350 0.000 0.000 0.194 11 E C 1.229 177.781 176.600 -0.080 0.000 0.997 11 E CA 0.520 56.892 56.400 -0.047 0.000 0.845 11 E CB 0.221 29.891 29.700 -0.050 0.000 0.782 11 E HN 0.276 nan 8.360 nan 0.000 0.491 12 L N 0.765 121.916 121.223 -0.120 0.000 2.629 12 L HA 0.101 4.441 4.340 0.000 0.000 0.230 12 L C 1.870 178.634 176.870 -0.177 0.000 1.151 12 L CA -0.093 54.645 54.840 -0.171 0.000 0.924 12 L CB -0.072 41.857 42.059 -0.217 0.000 1.137 12 L HN -0.010 nan 8.230 nan 0.000 0.457 13 K N 1.315 121.635 120.400 -0.133 0.000 2.077 13 K HA -0.254 4.066 4.320 0.000 0.000 0.213 13 K C 1.452 178.002 176.600 -0.084 0.000 1.051 13 K CA 1.988 58.214 56.287 -0.102 0.000 0.929 13 K CB -0.051 32.420 32.500 -0.050 0.000 0.715 13 K HN 0.264 nan 8.250 nan 0.000 0.451 14 D N -0.104 120.241 120.400 -0.092 0.000 2.309 14 D HA -0.123 4.517 4.640 0.000 0.000 0.212 14 D C 1.485 177.732 176.300 -0.088 0.000 0.968 14 D CA 0.897 54.846 54.000 -0.084 0.000 0.882 14 D CB 0.094 40.828 40.800 -0.110 0.000 0.918 14 D HN 0.324 nan 8.370 nan 0.000 0.503 15 L N 0.324 121.473 121.223 -0.124 0.000 2.558 15 L HA 0.038 4.378 4.340 0.000 0.000 0.225 15 L C 1.195 178.129 176.870 0.106 0.000 1.128 15 L CA -0.121 54.678 54.840 -0.067 0.000 0.868 15 L CB -0.023 41.863 42.059 -0.288 0.000 1.006 15 L HN -0.186 nan 8.230 nan 0.000 0.454 16 K N 1.350 121.775 120.400 0.042 0.000 2.440 16 K HA -0.036 4.284 4.320 0.000 0.000 0.275 16 K C 1.216 177.870 176.600 0.090 0.000 1.082 16 K CA 0.930 57.249 56.287 0.054 0.000 1.135 16 K CB 0.036 32.540 32.500 0.007 0.000 0.864 16 K HN 0.278 nan 8.250 nan 0.000 0.479 17 G N 3.496 112.352 108.800 0.093 0.000 2.257 17 G HA2 -0.359 3.601 3.960 0.000 0.000 0.267 17 G HA3 -0.359 3.601 3.960 0.000 0.000 0.267 17 G C -0.046 174.894 174.900 0.066 0.000 0.984 17 G CA 0.544 45.680 45.100 0.061 0.000 0.626 17 G HN 0.777 nan 8.290 nan 0.000 0.540 18 Y N 1.431 121.751 120.300 0.034 0.000 2.632 18 Y HA 0.329 4.879 4.550 -0.000 0.000 0.329 18 Y C 1.602 177.519 175.900 0.028 0.000 1.174 18 Y CA 1.395 59.511 58.100 0.026 0.000 1.469 18 Y CB 0.456 38.928 38.460 0.020 0.000 1.242 18 Y HN 1.265 nan 8.280 nan 0.000 0.540 19 G N 3.525 112.159 108.800 -0.276 0.000 2.168 19 G HA2 -0.177 3.783 3.960 0.000 0.000 0.257 19 G HA3 -0.177 3.783 3.960 0.000 0.000 0.257 19 G C 0.892 175.751 174.900 -0.068 0.000 0.997 19 G CA 0.571 45.603 45.100 -0.113 0.000 0.708 19 G HN 2.062 nan 8.290 nan 0.000 0.520 20 G N -2.786 105.975 108.800 -0.065 0.000 2.147 20 G HA2 0.027 3.987 3.960 0.000 0.000 0.244 20 G HA3 0.027 3.987 3.960 0.000 0.000 0.244 20 G C 0.253 175.121 174.900 -0.052 0.000 1.005 20 G CA 0.579 45.650 45.100 -0.049 0.000 0.713 20 G HN 1.675 nan 8.290 nan 0.000 0.515 21 V N 1.349 121.231 119.914 -0.053 0.000 2.435 21 V HA 0.709 4.829 4.120 0.000 0.000 0.290 21 V C 0.876 176.946 176.094 -0.041 0.000 1.030 21 V CA -0.131 62.088 62.300 -0.135 0.000 0.881 21 V CB 1.681 33.283 31.823 -0.367 0.000 0.983 21 V HN 0.895 nan 8.190 nan 0.000 0.445 22 S N 4.638 120.315 115.700 -0.039 0.000 2.610 22 S HA 0.505 4.975 4.470 0.000 0.000 0.273 22 S C 1.005 175.631 174.600 0.043 0.000 1.274 22 S CA -0.726 57.488 58.200 0.024 0.000 1.023 22 S CB 1.101 64.329 63.200 0.046 0.000 0.962 22 S HN 0.515 nan 8.310 nan 0.000 0.523 23 L N 1.080 122.318 121.223 0.025 0.000 2.043 23 L HA -0.046 4.294 4.340 0.000 0.000 0.212 23 L C -0.702 176.199 176.870 0.051 0.000 1.075 23 L CA 1.417 56.209 54.840 -0.081 0.000 0.752 23 L CB -1.858 39.840 42.059 -0.601 0.000 0.891 23 L HN 0.519 nan 8.230 nan 0.000 0.432 24 P HA -0.191 nan 4.420 nan 0.000 0.216 24 P C 1.300 178.690 177.300 0.152 0.000 1.153 24 P CA 1.345 64.637 63.100 0.320 0.000 0.858 24 P CB 0.031 31.924 31.700 0.322 0.000 0.789 25 E N -1.931 118.298 120.200 0.049 0.000 2.110 25 E HA -0.196 4.154 4.350 0.000 0.000 0.193 25 E C 1.943 178.483 176.600 -0.100 0.000 0.988 25 E CA 1.038 57.391 56.400 -0.078 0.000 0.804 25 E CB -0.477 29.162 29.700 -0.101 0.000 0.745 25 E HN 0.398 nan 8.360 nan 0.000 0.458 26 W N 0.119 121.385 121.300 -0.057 0.000 2.418 26 W HA -0.132 4.528 4.660 -0.000 0.000 0.292 26 W C 2.202 178.672 176.519 -0.081 0.000 1.213 26 W CA 0.188 57.477 57.345 -0.094 0.000 1.283 26 W CB 0.055 29.451 29.460 -0.107 0.000 1.119 26 W HN -0.096 nan 8.180 nan 0.000 0.542 27 V N -0.450 119.590 119.914 0.211 0.000 2.343 27 V HA -0.370 3.750 4.120 0.000 0.000 0.247 27 V C 2.109 178.230 176.094 0.044 0.000 1.051 27 V CA 1.751 64.171 62.300 0.202 0.000 1.036 27 V CB -1.186 30.835 31.823 0.331 0.000 0.654 27 V HN 0.439 nan 8.190 nan 0.000 0.451 28 c N -0.031 118.330 118.600 -0.397 0.000 2.446 28 c HA -0.165 4.405 4.570 0.000 0.000 0.277 28 c C 3.009 176.894 174.090 -0.343 0.000 1.275 28 c CA 1.958 57.599 56.329 -1.147 0.000 1.727 28 c CB -1.141 40.483 42.510 -1.476 0.000 2.010 28 c HN 0.636 nan 8.230 nan 0.000 0.486 29 T N 0.645 115.129 114.554 -0.116 0.000 2.737 29 T HA -0.150 4.200 4.350 0.000 0.000 0.265 29 T C 1.884 176.674 174.700 0.151 0.000 1.038 29 T CA 2.452 64.582 62.100 0.050 0.000 1.144 29 T CB -0.736 68.152 68.868 0.033 0.000 0.866 29 T HN 0.859 nan 8.240 nan 0.000 0.434 30 T N 0.525 115.186 114.554 0.179 0.000 2.881 30 T HA -0.077 4.273 4.350 0.000 0.000 0.270 30 T C 1.731 176.495 174.700 0.107 0.000 1.068 30 T CA 0.742 62.914 62.100 0.120 0.000 1.131 30 T CB -0.743 68.129 68.868 0.006 0.000 0.871 30 T HN 0.319 nan 8.240 nan 0.000 0.479 31 F N 2.463 122.395 119.950 -0.030 0.000 2.102 31 F HA -0.017 4.510 4.527 0.000 0.000 0.298 31 F C 2.084 177.694 175.800 -0.317 0.000 1.105 31 F CA 1.311 59.050 58.000 -0.436 0.000 1.239 31 F CB -0.528 38.176 39.000 -0.494 0.000 0.991 31 F HN 0.227 nan 8.300 nan 0.000 0.474 32 H N -1.259 117.699 119.070 -0.187 0.000 2.556 32 H HA 0.076 4.632 4.556 -0.000 0.000 0.268 32 H C 1.750 177.001 175.328 -0.128 0.000 0.996 32 H CA 1.296 57.227 56.048 -0.195 0.000 1.157 32 H CB -0.064 29.694 29.762 -0.007 0.000 1.355 32 H HN 0.235 nan 8.280 nan 0.000 0.597 33 T N -1.780 112.783 114.554 0.016 0.000 3.046 33 T HA -0.019 4.331 4.350 0.000 0.000 0.242 33 T C 1.624 176.322 174.700 -0.004 0.000 1.018 33 T CA 1.085 63.235 62.100 0.084 0.000 1.131 33 T CB 0.209 69.227 68.868 0.249 0.000 0.904 33 T HN 0.413 nan 8.240 nan 0.000 0.459 34 S N -0.509 115.142 115.700 -0.080 0.000 2.893 34 S HA 0.447 4.917 4.470 0.000 0.000 0.258 34 S C 1.452 175.943 174.600 -0.183 0.000 1.034 34 S CA 0.496 58.640 58.200 -0.093 0.000 1.167 34 S CB 0.335 63.517 63.200 -0.029 0.000 1.137 34 S HN 0.649 nan 8.310 nan 0.000 0.650 35 G N 1.502 110.064 108.800 -0.396 0.000 2.225 35 G HA2 -0.356 3.604 3.960 0.000 0.000 0.267 35 G HA3 -0.356 3.604 3.960 0.000 0.000 0.267 35 G C 0.368 175.121 174.900 -0.245 0.000 1.024 35 G CA 0.363 45.124 45.100 -0.564 0.000 0.784 35 G HN 1.008 nan 8.290 nan 0.000 0.507 36 Y N -2.539 117.731 120.300 -0.050 0.000 4.841 36 Y HA -0.229 4.321 4.550 0.000 0.000 0.242 36 Y C 0.886 176.764 175.900 -0.036 0.000 1.002 36 Y CA 0.305 58.395 58.100 -0.018 0.000 2.011 36 Y CB -1.306 37.196 38.460 0.070 0.000 1.554 36 Y HN 0.499 nan 8.280 nan 0.000 0.618 37 D N 1.746 122.193 120.400 0.077 0.000 2.365 37 D HA 0.128 4.768 4.640 0.000 0.000 0.237 37 D C 1.216 177.533 176.300 0.027 0.000 1.190 37 D CA 0.787 54.813 54.000 0.043 0.000 0.867 37 D CB 1.157 41.963 40.800 0.011 0.000 1.050 37 D HN 0.323 nan 8.370 nan 0.000 0.491 38 T N 0.750 115.322 114.554 0.030 0.000 3.098 38 T HA -0.109 4.241 4.350 0.000 0.000 0.266 38 T C 1.097 175.837 174.700 0.068 0.000 1.145 38 T CA 0.887 63.007 62.100 0.033 0.000 1.092 38 T CB 0.021 68.907 68.868 0.031 0.000 0.908 38 T HN 0.407 nan 8.240 nan 0.000 0.526 39 Q N 0.499 120.333 119.800 0.056 0.000 2.172 39 Q HA 0.541 4.881 4.340 0.000 0.000 0.217 39 Q C 0.446 176.473 176.000 0.045 0.000 0.832 39 Q CA -0.515 55.326 55.803 0.064 0.000 1.010 39 Q CB 0.719 29.486 28.738 0.049 0.000 1.133 39 Q HN 0.647 nan 8.270 nan 0.000 0.489 40 A N 1.340 124.182 122.820 0.037 0.000 2.498 40 A HA 0.361 4.681 4.320 0.000 0.000 0.239 40 A C -0.144 177.434 177.584 -0.010 0.000 1.068 40 A CA 0.364 52.406 52.037 0.008 0.000 0.766 40 A CB 0.178 19.181 19.000 0.005 0.000 1.003 40 A HN 0.400 nan 8.150 nan 0.000 0.497 41 I N 2.901 123.434 120.570 -0.062 0.000 2.560 41 I HA 0.220 4.390 4.170 0.000 0.000 0.283 41 I C -1.054 174.987 176.117 -0.128 0.000 1.115 41 I CA -0.415 60.790 61.300 -0.159 0.000 1.066 41 I CB 1.959 39.842 38.000 -0.196 0.000 1.221 41 I HN 0.301 nan 8.210 nan 0.000 0.450 42 V N 5.760 125.604 119.914 -0.117 0.000 2.459 42 V HA 0.381 4.501 4.120 0.000 0.000 0.295 42 V C -0.231 175.816 176.094 -0.078 0.000 1.029 42 V CA -0.470 61.787 62.300 -0.072 0.000 0.874 42 V CB 1.910 33.713 31.823 -0.034 0.000 0.985 42 V HN 0.686 nan 8.190 nan 0.000 0.438 43 Q N 4.309 124.073 119.800 -0.059 0.000 2.381 43 Q HA 0.387 4.727 4.340 0.000 0.000 0.263 43 Q C -0.385 175.604 176.000 -0.018 0.000 1.030 43 Q CA -0.422 55.356 55.803 -0.042 0.000 0.772 43 Q CB 1.001 29.712 28.738 -0.046 0.000 1.232 43 Q HN 0.788 nan 8.270 nan 0.000 0.476 44 N N 1.654 120.352 118.700 -0.004 0.000 2.366 44 N HA 0.126 4.866 4.740 0.000 0.000 0.277 44 N C 0.767 176.279 175.510 0.004 0.000 1.275 44 N CA -0.353 52.697 53.050 0.000 0.000 0.964 44 N CB 0.497 38.987 38.487 0.006 0.000 1.167 44 N HN 0.590 nan 8.380 nan 0.000 0.568 45 N N 1.128 119.831 118.700 0.003 0.000 2.157 45 N HA -0.257 4.483 4.740 0.000 0.000 0.198 45 N C 0.020 175.534 175.510 0.007 0.000 0.987 45 N CA 2.255 55.308 53.050 0.004 0.000 0.899 45 N CB -0.369 38.121 38.487 0.004 0.000 1.077 45 N HN 0.674 nan 8.380 nan 0.000 0.586 46 D N -1.858 118.550 120.400 0.013 0.000 2.785 46 D HA 0.212 4.852 4.640 0.000 0.000 0.324 46 D C -0.756 175.562 176.300 0.031 0.000 1.523 46 D CA -0.502 53.508 54.000 0.017 0.000 0.789 46 D CB 0.072 40.880 40.800 0.012 0.000 1.171 46 D HN 0.180 nan 8.370 nan 0.000 0.447 47 S N -1.426 114.297 115.700 0.040 0.000 2.564 47 S HA 0.815 5.285 4.470 0.000 0.000 0.274 47 S C -0.654 173.991 174.600 0.075 0.000 1.124 47 S CA -0.625 57.617 58.200 0.069 0.000 0.869 47 S CB 2.096 65.340 63.200 0.073 0.000 1.105 47 S HN -0.026 nan 8.310 nan 0.000 0.472 48 T N 1.770 116.404 114.554 0.133 0.000 2.881 48 T HA 0.523 4.873 4.350 0.000 0.000 0.290 48 T C -1.194 173.621 174.700 0.192 0.000 1.000 48 T CA -0.676 61.476 62.100 0.088 0.000 0.978 48 T CB 1.447 70.351 68.868 0.060 0.000 0.997 48 T HN 0.713 nan 8.240 nan 0.000 0.443 49 E N 1.728 121.964 120.200 0.061 0.000 2.166 49 E HA 0.457 4.807 4.350 0.000 0.000 0.275 49 E C -1.215 175.449 176.600 0.106 0.000 0.941 49 E CA -0.724 55.802 56.400 0.211 0.000 0.784 49 E CB 1.741 31.536 29.700 0.158 0.000 1.115 49 E HN 0.582 nan 8.360 nan 0.000 0.399 50 Y N 0.858 121.293 120.300 0.225 0.000 2.429 50 Y HA 0.517 5.067 4.550 -0.000 0.000 0.342 50 Y C 0.993 177.034 175.900 0.234 0.000 1.004 50 Y CA -0.325 57.918 58.100 0.238 0.000 1.075 50 Y CB 2.151 40.802 38.460 0.319 0.000 1.214 50 Y HN 0.822 nan 8.280 nan 0.000 0.455 51 G N 1.389 110.379 108.800 0.316 0.000 2.697 51 G HA2 -0.328 3.632 3.960 0.000 0.000 0.240 51 G HA3 -0.328 3.632 3.960 0.000 0.000 0.240 51 G C 0.378 175.340 174.900 0.103 0.000 1.346 51 G CA 0.052 45.280 45.100 0.213 0.000 0.887 51 G HN 0.790 nan 8.290 nan 0.000 0.569 52 L N -0.989 120.229 121.223 -0.008 0.000 2.051 52 L HA 0.052 4.392 4.340 0.000 0.000 0.214 52 L C 2.463 179.167 176.870 -0.277 0.000 1.076 52 L CA 3.030 57.735 54.840 -0.224 0.000 0.758 52 L CB -0.553 41.214 42.059 -0.488 0.000 0.890 52 L HN 0.533 nan 8.230 nan 0.000 0.433 53 F N -0.959 119.037 119.950 0.077 0.000 2.765 53 F HA 0.174 4.701 4.527 -0.000 0.000 0.302 53 F C 0.868 176.916 175.800 0.413 0.000 1.111 53 F CA -0.351 57.798 58.000 0.247 0.000 1.359 53 F CB -0.219 38.850 39.000 0.115 0.000 1.097 53 F HN 0.030 nan 8.300 nan 0.000 0.577 54 Q N 1.014 121.036 119.800 0.371 0.000 2.443 54 Q HA -0.209 4.131 4.340 0.000 0.000 0.337 54 Q C -0.381 175.838 176.000 0.365 0.000 1.401 54 Q CA 0.621 56.616 55.803 0.319 0.000 0.943 54 Q CB -1.954 26.934 28.738 0.251 0.000 1.177 54 Q HN 0.473 nan 8.270 nan 0.000 0.394 55 I N 2.069 122.834 120.570 0.325 0.000 2.396 55 I HA 0.015 4.185 4.170 0.000 0.000 0.289 55 I C 1.092 177.483 176.117 0.455 0.000 1.056 55 I CA -0.445 61.003 61.300 0.245 0.000 1.365 55 I CB 0.601 38.585 38.000 -0.027 0.000 1.407 55 I HN 0.270 nan 8.210 nan 0.000 0.509 56 N N 5.133 124.137 118.700 0.507 0.000 2.467 56 N HA 0.029 4.769 4.740 0.000 0.000 0.262 56 N C 0.336 176.086 175.510 0.399 0.000 1.234 56 N CA -0.614 52.713 53.050 0.462 0.000 0.952 56 N CB 0.353 39.074 38.487 0.390 0.000 1.158 56 N HN 0.566 nan 8.380 nan 0.000 0.463 57 N N 0.012 118.902 118.700 0.315 0.000 2.314 57 N HA 0.007 4.747 4.740 0.000 0.000 0.200 57 N C 0.244 175.819 175.510 0.107 0.000 1.135 57 N CA 0.256 53.421 53.050 0.191 0.000 0.835 57 N CB 0.098 38.710 38.487 0.208 0.000 0.989 57 N HN 0.598 nan 8.380 nan 0.000 0.478 58 K N 0.334 120.793 120.400 0.098 0.000 2.044 58 K HA 0.150 4.470 4.320 0.000 0.000 0.204 58 K C 1.568 178.115 176.600 -0.089 0.000 1.049 58 K CA 1.608 57.904 56.287 0.015 0.000 0.945 58 K CB 0.135 32.650 32.500 0.025 0.000 0.724 58 K HN 0.405 nan 8.250 nan 0.000 0.440 59 I N -5.515 114.921 120.570 -0.223 0.000 4.779 59 I HA 0.200 4.370 4.170 0.000 0.000 0.339 59 I C 0.996 176.803 176.117 -0.517 0.000 1.293 59 I CA -0.458 60.579 61.300 -0.438 0.000 1.324 59 I CB 0.015 37.615 38.000 -0.667 0.000 1.424 59 I HN 0.043 nan 8.210 nan 0.000 0.489 60 W N 2.918 124.231 121.300 0.021 0.000 2.526 60 W HA 0.238 4.898 4.660 0.000 0.000 0.294 60 W C 1.251 177.805 176.519 0.058 0.000 1.181 60 W CA 0.648 58.004 57.345 0.018 0.000 1.373 60 W CB 0.081 29.531 29.460 -0.017 0.000 1.112 60 W HN 0.365 nan 8.180 nan 0.000 0.545 61 c N 0.143 118.894 118.600 0.252 0.000 3.080 61 c HA 0.812 5.382 4.570 0.000 0.000 0.307 61 c C -0.564 173.518 174.090 -0.013 0.000 1.311 61 c CA -1.660 54.721 56.329 0.085 0.000 1.533 61 c CB 1.191 43.709 42.510 0.014 0.000 1.970 61 c HN 0.271 nan 8.230 nan 0.000 0.467 62 K N 0.764 121.113 120.400 -0.085 0.000 2.270 62 K HA 0.836 5.156 4.320 0.000 0.000 0.255 62 K C -1.082 175.445 176.600 -0.122 0.000 0.936 62 K CA -0.166 56.078 56.287 -0.071 0.000 0.809 62 K CB 1.686 34.162 32.500 -0.040 0.000 1.131 62 K HN 0.868 nan 8.250 nan 0.000 0.427 63 D N 0.939 121.292 120.400 -0.078 0.000 2.758 63 D HA 0.180 4.820 4.640 0.000 0.000 0.279 63 D C -0.191 176.100 176.300 -0.014 0.000 1.111 63 D CA -0.568 53.392 54.000 -0.067 0.000 1.109 63 D CB 0.373 41.151 40.800 -0.037 0.000 1.428 63 D HN 0.472 nan 8.370 nan 0.000 0.586 64 D N -0.897 119.508 120.400 0.008 0.000 2.234 64 D HA -0.120 4.520 4.640 0.000 0.000 0.205 64 D C 1.711 178.014 176.300 0.004 0.000 0.962 64 D CA 0.782 54.783 54.000 0.003 0.000 0.855 64 D CB 0.098 40.904 40.800 0.009 0.000 0.951 64 D HN 0.571 nan 8.370 nan 0.000 0.500 65 Q N 1.463 121.285 119.800 0.036 0.000 2.173 65 Q HA -0.220 4.120 4.340 0.000 0.000 0.208 65 Q C -0.444 175.554 176.000 -0.003 0.000 0.989 65 Q CA 1.640 57.462 55.803 0.033 0.000 0.872 65 Q CB 0.006 28.790 28.738 0.076 0.000 0.909 65 Q HN 0.344 nan 8.270 nan 0.000 0.420 66 N N -3.144 115.548 118.700 -0.013 0.000 3.112 66 N HA 0.209 4.949 4.740 0.000 0.000 0.231 66 N C -2.760 172.723 175.510 -0.046 0.000 1.385 66 N CA -1.053 51.963 53.050 -0.057 0.000 0.790 66 N CB 1.300 39.770 38.487 -0.029 0.000 1.563 66 N HN -0.174 nan 8.380 nan 0.000 0.613 67 P HA -0.107 nan 4.420 nan 0.000 0.234 67 P C -0.275 177.126 177.300 0.168 0.000 1.162 67 P CA 0.983 64.088 63.100 0.009 0.000 0.759 67 P CB -0.108 31.588 31.700 -0.007 0.000 0.813 68 H N -1.664 117.396 119.070 -0.018 0.000 2.487 68 H HA 0.197 4.753 4.556 -0.000 0.000 0.290 68 H C 0.771 176.079 175.328 -0.033 0.000 1.081 68 H CA -0.605 55.429 56.048 -0.024 0.000 1.116 68 H CB 0.323 30.073 29.762 -0.020 0.000 1.560 68 H HN 0.147 nan 8.280 nan 0.000 0.548 69 S N -0.184 115.561 115.700 0.075 0.000 2.593 69 S HA 0.028 4.498 4.470 0.000 0.000 0.269 69 S C 1.510 176.095 174.600 -0.026 0.000 1.334 69 S CA -0.474 57.732 58.200 0.009 0.000 1.015 69 S CB 1.791 64.990 63.200 -0.002 0.000 0.912 69 S HN 0.203 nan 8.310 nan 0.000 0.541 70 S N 1.580 117.233 115.700 -0.079 0.000 2.402 70 S HA -0.149 4.321 4.470 0.000 0.000 0.233 70 S C 1.077 175.627 174.600 -0.083 0.000 1.030 70 S CA 1.400 59.537 58.200 -0.105 0.000 1.003 70 S CB -1.106 61.983 63.200 -0.185 0.000 0.813 70 S HN 1.019 nan 8.310 nan 0.000 0.477 71 N N 0.345 119.002 118.700 -0.070 0.000 2.714 71 N HA -0.189 4.551 4.740 0.000 0.000 0.252 71 N C 0.376 175.887 175.510 0.001 0.000 1.014 71 N CA 0.340 53.379 53.050 -0.019 0.000 0.735 71 N CB -1.865 36.613 38.487 -0.015 0.000 0.924 71 N HN 0.485 nan 8.380 nan 0.000 0.540 72 I N -1.083 119.475 120.570 -0.020 0.000 2.264 72 I HA -0.328 3.842 4.170 0.000 0.000 0.248 72 I C 1.970 178.173 176.117 0.143 0.000 1.111 72 I CA 1.364 62.686 61.300 0.037 0.000 1.382 72 I CB -0.273 37.713 38.000 -0.022 0.000 1.060 72 I HN 0.463 nan 8.210 nan 0.000 0.418 73 c N 0.532 119.268 118.600 0.226 0.000 2.539 73 c HA 0.015 4.585 4.570 0.000 0.000 0.271 73 c C 1.277 175.433 174.090 0.109 0.000 1.412 73 c CA -0.132 56.316 56.329 0.198 0.000 1.729 73 c CB -2.455 40.225 42.510 0.285 0.000 1.739 73 c HN 0.618 nan 8.230 nan 0.000 0.570 74 N N 0.833 119.574 118.700 0.067 0.000 2.669 74 N HA -0.218 4.522 4.740 0.000 0.000 0.266 74 N C -0.656 174.852 175.510 -0.004 0.000 1.024 74 N CA 0.428 53.490 53.050 0.020 0.000 0.766 74 N CB -0.673 37.824 38.487 0.017 0.000 0.898 74 N HN 0.727 nan 8.380 nan 0.000 0.548 75 I N -0.164 120.385 120.570 -0.036 0.000 2.882 75 I HA 0.160 4.330 4.170 0.000 0.000 0.298 75 I C -0.618 175.368 176.117 -0.218 0.000 1.462 75 I CA -0.680 60.548 61.300 -0.119 0.000 1.000 75 I CB 2.028 39.952 38.000 -0.126 0.000 1.340 75 I HN 0.124 nan 8.210 nan 0.000 0.462 76 S N 3.918 119.464 115.700 -0.257 0.000 2.528 76 S HA 0.140 4.610 4.470 0.000 0.000 0.277 76 S C 1.090 175.374 174.600 -0.527 0.000 1.297 76 S CA -0.487 57.537 58.200 -0.294 0.000 1.052 76 S CB 0.641 63.718 63.200 -0.206 0.000 0.917 76 S HN 0.763 nan 8.310 nan 0.000 0.492 77 c N 3.730 121.980 118.600 -0.583 0.000 2.401 77 c HA -0.099 4.471 4.570 0.000 0.000 0.286 77 c C 2.392 176.038 174.090 -0.741 0.000 1.332 77 c CA 0.879 56.676 56.329 -0.886 0.000 1.795 77 c CB -1.371 40.382 42.510 -1.262 0.000 1.922 77 c HN 0.992 nan 8.230 nan 0.000 0.520 78 D N 0.822 120.958 120.400 -0.440 0.000 2.218 78 D HA -0.174 4.466 4.640 0.000 0.000 0.204 78 D C 1.537 177.756 176.300 -0.135 0.000 0.976 78 D CA 0.983 54.881 54.000 -0.170 0.000 0.853 78 D CB -0.430 40.316 40.800 -0.090 0.000 0.939 78 D HN 0.349 nan 8.370 nan 0.000 0.481 79 K N 0.240 120.466 120.400 -0.289 0.000 2.442 79 K HA -0.025 4.295 4.320 0.000 0.000 0.198 79 K C 1.441 178.065 176.600 0.040 0.000 1.042 79 K CA 0.228 56.411 56.287 -0.173 0.000 0.958 79 K CB -0.449 31.901 32.500 -0.251 0.000 0.766 79 K HN 0.442 nan 8.250 nan 0.000 0.474 80 F N 0.084 120.056 119.950 0.038 0.000 2.692 80 F HA 0.136 4.663 4.527 -0.000 0.000 0.303 80 F C 1.399 177.279 175.800 0.133 0.000 1.114 80 F CA -0.259 57.800 58.000 0.098 0.000 1.361 80 F CB 0.178 39.259 39.000 0.135 0.000 1.063 80 F HN -0.141 nan 8.300 nan 0.000 0.550 81 L N -0.584 120.794 121.223 0.258 0.000 2.817 81 L HA 0.115 4.455 4.340 0.000 0.000 0.248 81 L C 0.479 177.425 176.870 0.126 0.000 1.133 81 L CA -0.344 54.614 54.840 0.197 0.000 0.935 81 L CB -0.203 41.972 42.059 0.194 0.000 1.266 81 L HN 0.050 nan 8.230 nan 0.000 0.535 82 D N -1.347 119.120 120.400 0.112 0.000 2.425 82 D HA 0.010 4.650 4.640 0.000 0.000 0.274 82 D C 0.311 176.654 176.300 0.071 0.000 1.242 82 D CA -0.311 53.734 54.000 0.076 0.000 1.060 82 D CB 0.462 41.297 40.800 0.059 0.000 1.112 82 D HN -0.197 nan 8.370 nan 0.000 0.561 83 D N -1.730 118.701 120.400 0.051 0.000 2.349 83 D HA 0.037 4.677 4.640 0.000 0.000 0.214 83 D C -0.487 175.835 176.300 0.035 0.000 1.063 83 D CA 0.149 54.173 54.000 0.039 0.000 0.847 83 D CB -0.064 40.753 40.800 0.027 0.000 0.933 83 D HN 0.374 nan 8.370 nan 0.000 0.513 84 D N 0.748 121.175 120.400 0.045 0.000 2.359 84 D HA 0.104 4.744 4.640 0.000 0.000 0.230 84 D C 0.987 177.320 176.300 0.056 0.000 1.118 84 D CA -0.310 53.713 54.000 0.038 0.000 0.844 84 D CB 0.819 41.639 40.800 0.033 0.000 1.059 84 D HN -0.077 nan 8.370 nan 0.000 0.493 85 L N 3.059 124.306 121.223 0.040 0.000 2.599 85 L HA 0.005 4.345 4.340 0.000 0.000 0.230 85 L C 1.817 178.701 176.870 0.023 0.000 1.141 85 L CA 0.150 55.022 54.840 0.053 0.000 0.877 85 L CB -0.353 41.732 42.059 0.042 0.000 1.009 85 L HN 0.434 nan 8.230 nan 0.000 0.447 86 T N 0.407 114.968 114.554 0.012 0.000 2.652 86 T HA -0.197 4.153 4.350 0.000 0.000 0.267 86 T C 1.450 176.143 174.700 -0.011 0.000 1.039 86 T CA 2.065 64.157 62.100 -0.013 0.000 1.153 86 T CB -0.240 68.625 68.868 -0.006 0.000 0.863 86 T HN 0.571 nan 8.240 nan 0.000 0.428 87 D N 1.330 121.758 120.400 0.046 0.000 2.183 87 D HA -0.067 4.573 4.640 0.000 0.000 0.203 87 D C 1.411 177.780 176.300 0.115 0.000 0.969 87 D CA 0.830 54.884 54.000 0.091 0.000 0.842 87 D CB -0.710 40.173 40.800 0.138 0.000 0.957 87 D HN 0.282 nan 8.370 nan 0.000 0.484 88 D N 0.590 121.042 120.400 0.087 0.000 2.097 88 D HA -0.090 4.550 4.640 0.000 0.000 0.195 88 D C 2.118 178.193 176.300 -0.375 0.000 0.989 88 D CA 0.876 54.779 54.000 -0.161 0.000 0.827 88 D CB -0.228 40.592 40.800 0.035 0.000 0.966 88 D HN 0.275 nan 8.370 nan 0.000 0.456 89 I N 0.159 120.551 120.570 -0.297 0.000 2.226 89 I HA -0.236 3.934 4.170 0.000 0.000 0.245 89 I C 2.251 178.112 176.117 -0.426 0.000 1.100 89 I CA 0.881 61.900 61.300 -0.469 0.000 1.374 89 I CB -0.186 37.626 38.000 -0.313 0.000 1.057 89 I HN 0.036 nan 8.210 nan 0.000 0.413 90 M N -0.649 118.795 119.600 -0.260 0.000 2.213 90 M HA -0.245 4.235 4.480 0.000 0.000 0.263 90 M C 2.587 178.759 176.300 -0.214 0.000 1.062 90 M CA 1.309 56.482 55.300 -0.211 0.000 1.105 90 M CB -0.562 31.977 32.600 -0.102 0.000 1.385 90 M HN 0.488 nan 8.290 nan 0.000 0.417 91 c N -0.041 118.426 118.600 -0.222 0.000 2.475 91 c HA -0.035 4.535 4.570 0.000 0.000 0.279 91 c C 2.661 176.517 174.090 -0.391 0.000 1.322 91 c CA 0.433 56.636 56.329 -0.210 0.000 1.734 91 c CB -0.639 41.783 42.510 -0.147 0.000 2.005 91 c HN 0.346 nan 8.230 nan 0.000 0.495 92 V N 1.277 120.870 119.914 -0.535 0.000 2.332 92 V HA -0.228 3.892 4.120 0.000 0.000 0.248 92 V C 2.579 178.435 176.094 -0.396 0.000 1.055 92 V CA 2.224 64.192 62.300 -0.554 0.000 1.038 92 V CB -0.674 30.526 31.823 -1.037 0.000 0.651 92 V HN 0.570 nan 8.190 nan 0.000 0.450 93 K N -0.316 119.804 120.400 -0.466 0.000 2.097 93 K HA -0.174 4.146 4.320 0.000 0.000 0.206 93 K C 2.268 178.750 176.600 -0.197 0.000 1.049 93 K CA 1.278 57.262 56.287 -0.505 0.000 0.933 93 K CB -0.173 31.858 32.500 -0.781 0.000 0.717 93 K HN 0.397 nan 8.250 nan 0.000 0.442 94 K N 0.652 120.944 120.400 -0.180 0.000 2.097 94 K HA -0.038 4.282 4.320 0.000 0.000 0.205 94 K C 2.034 178.573 176.600 -0.103 0.000 1.050 94 K CA 0.966 57.218 56.287 -0.058 0.000 0.938 94 K CB -0.017 32.483 32.500 0.000 0.000 0.718 94 K HN 0.108 nan 8.250 nan 0.000 0.442 95 I N 1.149 121.483 120.570 -0.394 0.000 2.315 95 I HA -0.278 3.892 4.170 0.000 0.000 0.248 95 I C 2.075 178.105 176.117 -0.146 0.000 1.117 95 I CA 1.089 61.986 61.300 -0.671 0.000 1.404 95 I CB -0.179 37.118 38.000 -1.170 0.000 1.071 95 I HN 0.126 nan 8.210 nan 0.000 0.419 96 L N 0.115 121.351 121.223 0.023 0.000 2.056 96 L HA -0.197 4.143 4.340 0.000 0.000 0.207 96 L C 2.114 179.084 176.870 0.168 0.000 1.078 96 L CA 1.128 56.075 54.840 0.178 0.000 0.749 96 L CB -0.651 41.588 42.059 0.299 0.000 0.901 96 L HN 0.239 nan 8.230 nan 0.000 0.433 97 D N 0.304 120.810 120.400 0.177 0.000 2.144 97 D HA -0.150 4.490 4.640 0.000 0.000 0.199 97 D C 2.135 178.505 176.300 0.117 0.000 0.984 97 D CA 1.286 55.375 54.000 0.149 0.000 0.834 97 D CB 0.108 41.000 40.800 0.152 0.000 0.955 97 D HN 0.365 nan 8.370 nan 0.000 0.465 98 K N -0.331 120.151 120.400 0.137 0.000 2.121 98 K HA 0.110 4.430 4.320 0.000 0.000 0.203 98 K C 1.938 178.634 176.600 0.160 0.000 1.041 98 K CA 0.284 56.666 56.287 0.159 0.000 0.969 98 K CB 0.567 33.212 32.500 0.243 0.000 0.799 98 K HN -0.083 nan 8.250 nan 0.000 0.456 99 V N 0.148 120.170 119.914 0.181 0.000 3.523 99 V HA 0.184 4.304 4.120 0.000 0.000 0.255 99 V C 0.590 176.769 176.094 0.141 0.000 1.226 99 V CA 0.624 63.029 62.300 0.176 0.000 1.092 99 V CB 0.456 32.436 31.823 0.262 0.000 0.817 99 V HN 0.633 nan 8.190 nan 0.000 0.458 100 G N 0.193 109.075 108.800 0.136 0.000 2.746 100 G HA2 -0.178 3.782 3.960 0.000 0.000 0.685 100 G HA3 -0.178 3.782 3.960 0.000 0.000 0.685 100 G C 0.195 175.213 174.900 0.196 0.000 1.350 100 G CA -0.120 45.057 45.100 0.129 0.000 0.837 100 G HN 0.129 nan 8.290 nan 0.000 0.564 101 I N 0.782 121.416 120.570 0.107 0.000 2.502 101 I HA -0.145 4.025 4.170 0.000 0.000 0.258 101 I C 2.105 178.338 176.117 0.194 0.000 1.172 101 I CA 2.333 63.674 61.300 0.068 0.000 1.430 101 I CB -0.486 37.241 38.000 -0.455 0.000 1.086 101 I HN 0.570 nan 8.210 nan 0.000 0.440 102 N N -1.170 117.609 118.700 0.132 0.000 2.519 102 N HA -0.254 4.486 4.740 0.000 0.000 0.186 102 N C 1.676 177.263 175.510 0.129 0.000 1.062 102 N CA 0.753 53.881 53.050 0.130 0.000 0.910 102 N CB -0.295 38.244 38.487 0.086 0.000 0.958 102 N HN 0.509 nan 8.380 nan 0.000 0.445 103 Y N 0.695 121.003 120.300 0.013 0.000 2.241 103 Y HA -0.173 4.377 4.550 0.000 0.000 0.286 103 Y C 0.190 175.922 175.900 -0.280 0.000 1.166 103 Y CA 1.051 59.015 58.100 -0.226 0.000 1.203 103 Y CB 0.004 38.095 38.460 -0.614 0.000 0.977 103 Y HN 0.087 nan 8.280 nan 0.000 0.529 104 W N 2.402 123.736 121.300 0.056 0.000 2.360 104 W HA 0.188 4.848 4.660 0.000 0.000 0.344 104 W C 0.530 177.046 176.519 -0.004 0.000 1.025 104 W CA -0.678 56.677 57.345 0.017 0.000 1.480 104 W CB 0.435 29.997 29.460 0.170 0.000 1.350 104 W HN 0.167 nan 8.180 nan 0.000 0.382 105 L N 3.001 124.258 121.223 0.057 0.000 2.187 105 L HA -0.251 4.089 4.340 0.000 0.000 0.213 105 L C 2.455 179.370 176.870 0.076 0.000 1.100 105 L CA 1.384 56.252 54.840 0.048 0.000 0.765 105 L CB -0.799 41.251 42.059 -0.015 0.000 0.904 105 L HN 0.409 nan 8.230 nan 0.000 0.437 106 A N -0.763 122.125 122.820 0.113 0.000 1.933 106 A HA -0.268 4.052 4.320 0.000 0.000 0.218 106 A C 2.281 179.864 177.584 -0.003 0.000 1.175 106 A CA 1.591 53.655 52.037 0.045 0.000 0.628 106 A CB -0.837 18.223 19.000 0.100 0.000 0.814 106 A HN 0.509 nan 8.150 nan 0.000 0.444 107 H N 0.219 119.285 119.070 -0.006 0.000 2.267 107 H HA -0.162 4.394 4.556 -0.000 0.000 0.297 107 H C 2.094 177.376 175.328 -0.076 0.000 1.080 107 H CA 2.254 58.253 56.048 -0.082 0.000 1.278 107 H CB -0.216 29.482 29.762 -0.106 0.000 1.365 107 H HN 0.538 nan 8.280 nan 0.000 0.489 108 K N 0.125 120.571 120.400 0.076 0.000 2.026 108 K HA -0.076 4.244 4.320 0.000 0.000 0.208 108 K C 2.401 178.957 176.600 -0.073 0.000 1.048 108 K CA 1.123 57.421 56.287 0.018 0.000 0.929 108 K CB -0.145 32.410 32.500 0.092 0.000 0.713 108 K HN 0.279 nan 8.250 nan 0.000 0.439 109 A N 0.796 123.582 122.820 -0.057 0.000 1.855 109 A HA -0.064 4.256 4.320 0.000 0.000 0.215 109 A C 1.810 179.326 177.584 -0.113 0.000 1.191 109 A CA 1.391 53.387 52.037 -0.069 0.000 0.613 109 A CB -0.245 18.724 19.000 -0.052 0.000 0.829 109 A HN 0.351 nan 8.150 nan 0.000 0.442 110 L N -2.162 118.950 121.223 -0.185 0.000 2.966 110 L HA 0.177 4.517 4.340 0.000 0.000 0.262 110 L C 0.121 176.870 176.870 -0.201 0.000 1.165 110 L CA -0.264 54.445 54.840 -0.218 0.000 0.978 110 L CB 0.787 42.578 42.059 -0.447 0.000 1.337 110 L HN 0.346 nan 8.230 nan 0.000 0.563 111 c N -1.171 117.256 118.600 -0.289 0.000 2.994 111 c HA 0.261 4.831 4.570 0.000 0.000 0.250 111 c C 1.776 175.608 174.090 -0.431 0.000 1.814 111 c CA -0.291 55.842 56.329 -0.327 0.000 1.730 111 c CB -0.375 41.895 42.510 -0.401 0.000 3.258 111 c HN 0.284 nan 8.230 nan 0.000 0.472 112 S N 1.077 116.577 115.700 -0.333 0.000 2.524 112 S HA 0.020 4.490 4.470 0.000 0.000 0.215 112 S C 1.470 176.011 174.600 -0.099 0.000 0.986 112 S CA 0.247 58.285 58.200 -0.271 0.000 0.911 112 S CB 0.212 63.278 63.200 -0.222 0.000 0.805 112 S HN 0.885 nan 8.310 nan 0.000 0.501 113 E N 1.125 121.295 120.200 -0.049 0.000 2.907 113 E HA 0.291 4.641 4.350 0.000 0.000 0.197 113 E C -0.204 176.420 176.600 0.040 0.000 1.150 113 E CA -0.480 55.920 56.400 -0.001 0.000 1.134 113 E CB -0.069 29.631 29.700 -0.000 0.000 2.214 113 E HN -0.016 nan 8.360 nan 0.000 0.541 114 K N 0.988 121.426 120.400 0.064 0.000 2.382 114 K HA 0.135 4.455 4.320 0.000 0.000 0.275 114 K C 0.163 176.873 176.600 0.184 0.000 1.009 114 K CA 0.191 56.532 56.287 0.091 0.000 0.970 114 K CB 0.847 33.389 32.500 0.071 0.000 0.934 114 K HN 0.307 nan 8.250 nan 0.000 0.479 115 L N -1.142 120.178 121.223 0.162 0.000 3.500 115 L HA 0.240 4.580 4.340 0.000 0.000 0.320 115 L C 0.763 177.721 176.870 0.146 0.000 1.205 115 L CA 0.148 55.153 54.840 0.276 0.000 1.117 115 L CB -0.075 42.117 42.059 0.222 0.000 1.542 115 L HN 0.407 nan 8.230 nan 0.000 0.622 116 D N 2.076 122.487 120.400 0.018 0.000 2.106 116 D HA -0.258 4.382 4.640 0.000 0.000 0.191 116 D C 1.897 178.110 176.300 -0.146 0.000 0.997 116 D CA 2.399 56.371 54.000 -0.047 0.000 0.834 116 D CB -0.049 40.713 40.800 -0.064 0.000 0.956 116 D HN 0.800 nan 8.370 nan 0.000 0.448 117 Q N -0.619 118.979 119.800 -0.336 0.000 2.508 117 Q HA -0.138 4.202 4.340 0.000 0.000 0.214 117 Q C 1.074 176.684 176.000 -0.650 0.000 0.979 117 Q CA 0.899 56.358 55.803 -0.573 0.000 0.911 117 Q CB -0.568 27.667 28.738 -0.838 0.000 0.969 117 Q HN 0.451 nan 8.270 nan 0.000 0.504 118 W N 0.751 122.061 121.300 0.018 0.000 3.127 118 W HA 0.393 5.053 4.660 0.000 0.000 0.344 118 W C -0.249 176.318 176.519 0.080 0.000 1.151 118 W CA -0.928 56.457 57.345 0.067 0.000 1.765 118 W CB 0.683 30.213 29.460 0.116 0.000 1.085 118 W HN -0.057 nan 8.180 nan 0.000 0.596 119 L N 1.094 122.396 121.223 0.131 0.000 2.350 119 L HA 0.258 4.598 4.340 0.000 0.000 0.275 119 L C 0.243 177.000 176.870 -0.188 0.000 1.099 119 L CA -0.679 54.148 54.840 -0.021 0.000 0.808 119 L CB 0.996 43.033 42.059 -0.037 0.000 1.149 119 L HN -0.119 nan 8.230 nan 0.000 0.442 120 c N 3.140 121.437 118.600 -0.505 0.000 2.225 120 c HA 0.465 5.035 4.570 0.000 0.000 0.328 120 c C 0.934 174.811 174.090 -0.355 0.000 1.187 120 c CA -0.559 55.511 56.329 -0.431 0.000 1.665 120 c CB -0.157 42.007 42.510 -0.577 0.000 2.253 120 c HN 0.936 nan 8.230 nan 0.000 0.497 121 E N 3.518 123.597 120.200 -0.202 0.000 2.346 121 E HA 0.538 4.888 4.350 0.000 0.000 0.317 121 E C 0.399 176.932 176.600 -0.112 0.000 1.404 121 E CA 0.775 57.089 56.400 -0.143 0.000 1.534 121 E CB -0.200 29.439 29.700 -0.101 0.000 1.309 121 E HN 1.463 nan 8.360 nan 0.000 0.499 122 K N 0.000 120.326 120.400 -0.124 0.000 2.780 122 K HA 0.000 4.320 4.320 0.000 0.000 0.191 122 K CA 0.000 56.239 56.287 -0.079 0.000 0.838 122 K CB 0.000 32.464 32.500 -0.060 0.000 1.064 122 K HN 0.000 nan 8.250 nan 0.000 0.543