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 3ehq_1_B DATA FIRST_RESID 12 DATA SEQUENCE GQVKVFRALY TFEPRTPDEL YIEEGDIIYI TDXSDTNWWK GTSKGRTGLI DATA SEQUENCE PSNYVAEQAE SIDNPLHEAA KRGNLSWLRE CLDNRVGVNG LDKAGSTALY DATA SEQUENCE WACHGGHKDI VEXLFTQPNI ELNQQNKLGD TALHAAAWKG YADIVQLLLA DATA SEQUENCE KGARTDLRNI EKKLAFDXAT NAACASLLKK K 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 12 G HA2 0.000 nan 3.960 nan 0.000 0.244 12 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 12 G C 0.000 174.887 174.900 -0.021 0.000 0.946 12 G CA 0.000 45.084 45.100 -0.027 0.000 0.502 13 Q N 0.616 120.401 119.800 -0.026 0.000 2.290 13 Q HA 0.585 4.925 4.340 -0.001 0.000 0.259 13 Q C -0.034 175.961 176.000 -0.008 0.000 0.941 13 Q CA -0.644 55.151 55.803 -0.015 0.000 0.912 13 Q CB 1.784 30.512 28.738 -0.016 0.000 1.244 13 Q HN 0.497 nan 8.270 nan 0.000 0.441 14 V N 5.054 124.977 119.914 0.015 0.000 2.509 14 V HA -0.030 4.089 4.120 -0.001 0.000 0.297 14 V C 0.136 176.260 176.094 0.051 0.000 1.014 14 V CA 0.703 63.036 62.300 0.056 0.000 1.127 14 V CB 0.038 31.912 31.823 0.085 0.000 0.925 14 V HN 0.718 nan 8.190 nan 0.000 0.480 15 K N 3.920 124.361 120.400 0.068 0.000 2.221 15 K HA 0.707 5.026 4.320 -0.001 0.000 0.258 15 K C -1.110 175.487 176.600 -0.005 0.000 0.944 15 K CA -0.680 55.606 56.287 -0.003 0.000 0.823 15 K CB 2.330 34.841 32.500 0.019 0.000 1.113 15 K HN 0.460 nan 8.250 nan 0.000 0.431 16 V N 3.578 123.330 119.914 -0.271 0.000 2.628 16 V HA 0.579 4.699 4.120 -0.001 0.000 0.306 16 V C -0.816 174.957 176.094 -0.535 0.000 1.045 16 V CA -0.817 61.344 62.300 -0.232 0.000 0.905 16 V CB 1.029 32.802 31.823 -0.084 0.000 0.997 16 V HN 0.591 nan 8.190 nan 0.000 0.436 17 F N 1.804 121.707 119.950 -0.079 0.000 2.613 17 F HA 0.698 5.224 4.527 -0.001 0.000 0.310 17 F C -0.049 175.705 175.800 -0.077 0.000 1.085 17 F CA -0.819 57.156 58.000 -0.042 0.000 0.945 17 F CB 2.213 41.211 39.000 -0.004 0.000 1.298 17 F HN 0.384 nan 8.300 nan 0.000 0.455 18 R N 1.588 122.161 120.500 0.122 0.000 2.338 18 R HA 0.799 5.138 4.340 -0.001 0.000 0.317 18 R C -0.964 175.349 176.300 0.022 0.000 0.968 18 R CA -0.601 55.507 56.100 0.013 0.000 0.849 18 R CB 1.382 31.649 30.300 -0.055 0.000 1.128 18 R HN 0.793 nan 8.270 nan 0.000 0.448 19 A N 5.590 128.417 122.820 0.012 0.000 2.484 19 A HA 0.150 4.469 4.320 -0.001 0.000 0.268 19 A C 0.718 178.265 177.584 -0.061 0.000 1.114 19 A CA -0.216 51.840 52.037 0.032 0.000 0.780 19 A CB -0.061 19.003 19.000 0.105 0.000 1.061 19 A HN 0.972 nan 8.150 nan 0.000 0.505 20 L N 1.848 122.989 121.223 -0.136 0.000 2.270 20 L HA 0.092 4.432 4.340 -0.001 0.000 0.210 20 L C -0.161 176.372 176.870 -0.562 0.000 1.104 20 L CA 0.749 55.382 54.840 -0.345 0.000 0.804 20 L CB -0.236 41.584 42.059 -0.397 0.000 0.937 20 L HN 0.749 nan 8.230 nan 0.000 0.450 21 Y N -1.555 118.764 120.300 0.032 0.000 2.576 21 Y HA 0.309 4.858 4.550 -0.001 0.000 0.346 21 Y C 0.439 176.480 175.900 0.234 0.000 1.018 21 Y CA -1.091 57.080 58.100 0.119 0.000 1.050 21 Y CB 1.429 39.966 38.460 0.129 0.000 1.280 21 Y HN -0.330 nan 8.280 nan 0.000 0.474 22 T N 2.559 117.324 114.554 0.352 0.000 2.907 22 T HA 0.227 4.577 4.350 -0.001 0.000 0.298 22 T C -1.288 173.611 174.700 0.331 0.000 1.017 22 T CA 0.075 62.332 62.100 0.261 0.000 1.118 22 T CB 0.064 69.043 68.868 0.185 0.000 0.948 22 T HN 0.390 nan 8.240 nan 0.000 0.531 23 F N 2.683 122.666 119.950 0.054 0.000 2.507 23 F HA 0.351 4.877 4.527 -0.001 0.000 0.328 23 F C -0.194 175.676 175.800 0.117 0.000 1.136 23 F CA -0.932 57.039 58.000 -0.048 0.000 0.930 23 F CB 1.176 39.883 39.000 -0.489 0.000 1.166 23 F HN 0.366 nan 8.300 nan 0.000 0.436 24 E N 7.394 127.283 120.200 -0.518 0.000 2.167 24 E HA 0.268 4.617 4.350 -0.001 0.000 0.284 24 E C -2.495 173.765 176.600 -0.567 0.000 1.016 24 E CA -1.982 54.220 56.400 -0.330 0.000 0.817 24 E CB 0.939 30.490 29.700 -0.248 0.000 1.080 24 E HN 0.329 nan 8.360 nan 0.000 0.397 25 P HA 0.168 nan 4.420 nan 0.000 0.271 25 P C 0.147 177.386 177.300 -0.101 0.000 1.220 25 P CA -0.141 62.928 63.100 -0.051 0.000 0.768 25 P CB 0.715 32.453 31.700 0.064 0.000 0.848 26 R N 0.233 120.703 120.500 -0.051 0.000 2.237 26 R HA 0.140 4.479 4.340 -0.001 0.000 0.195 26 R C 1.227 177.505 176.300 -0.036 0.000 0.956 26 R CA 0.613 56.684 56.100 -0.047 0.000 1.029 26 R CB -0.257 30.034 30.300 -0.015 0.000 0.972 26 R HN 0.585 nan 8.270 nan 0.000 0.493 27 T N -2.977 111.556 114.554 -0.034 0.000 2.905 27 T HA 0.441 4.790 4.350 -0.001 0.000 0.283 27 T C -2.171 172.508 174.700 -0.035 0.000 1.031 27 T CA -2.034 60.035 62.100 -0.053 0.000 1.002 27 T CB 2.148 70.957 68.868 -0.098 0.000 1.200 27 T HN -0.244 nan 8.240 nan 0.000 0.560 28 P HA 0.316 nan 4.420 nan 0.000 0.261 28 P C 0.001 177.294 177.300 -0.012 0.000 1.268 28 P CA 0.150 63.239 63.100 -0.018 0.000 0.833 28 P CB 0.074 31.762 31.700 -0.021 0.000 1.231 29 D N -0.270 120.107 120.400 -0.038 0.000 2.328 29 D HA 0.037 4.677 4.640 -0.001 0.000 0.226 29 D C 0.286 176.572 176.300 -0.023 0.000 1.066 29 D CA 0.453 54.429 54.000 -0.041 0.000 0.861 29 D CB 0.046 40.793 40.800 -0.089 0.000 0.912 29 D HN 0.274 nan 8.370 nan 0.000 0.521 30 E N 0.358 120.569 120.200 0.018 0.000 2.204 30 E HA 0.299 4.648 4.350 -0.001 0.000 0.276 30 E C -0.730 175.978 176.600 0.179 0.000 0.974 30 E CA -1.047 55.422 56.400 0.115 0.000 0.815 30 E CB 2.072 31.889 29.700 0.194 0.000 1.119 30 E HN -0.051 nan 8.360 nan 0.000 0.393 31 L N 3.810 125.159 121.223 0.210 0.000 2.367 31 L HA 0.135 4.475 4.340 -0.001 0.000 0.275 31 L C -1.044 176.015 176.870 0.315 0.000 1.129 31 L CA -0.138 54.824 54.840 0.204 0.000 0.839 31 L CB 0.090 42.229 42.059 0.134 0.000 1.133 31 L HN 0.436 nan 8.230 nan 0.000 0.453 32 Y N 6.280 126.662 120.300 0.137 0.000 2.336 32 Y HA 0.556 5.105 4.550 -0.001 0.000 0.335 32 Y C -0.594 175.380 175.900 0.122 0.000 1.046 32 Y CA -0.964 57.214 58.100 0.130 0.000 1.198 32 Y CB 0.468 38.971 38.460 0.072 0.000 1.182 32 Y HN 0.516 nan 8.280 nan 0.000 0.502 33 I N 6.546 126.957 120.570 -0.266 0.000 2.468 33 I HA 0.250 4.420 4.170 -0.001 0.000 0.285 33 I C -0.629 175.255 176.117 -0.388 0.000 1.039 33 I CA -0.701 60.431 61.300 -0.279 0.000 1.074 33 I CB 1.791 39.767 38.000 -0.040 0.000 1.228 33 I HN 0.563 nan 8.210 nan 0.000 0.436 34 E N 4.744 124.684 120.200 -0.433 0.000 2.313 34 E HA 0.156 4.505 4.350 -0.001 0.000 0.272 34 E C -0.270 176.287 176.600 -0.071 0.000 1.038 34 E CA -0.615 55.649 56.400 -0.226 0.000 0.863 34 E CB 1.238 30.816 29.700 -0.203 0.000 1.060 34 E HN 0.460 nan 8.360 nan 0.000 0.402 35 E N 1.052 121.245 120.200 -0.011 0.000 2.558 35 E HA -0.097 4.252 4.350 -0.001 0.000 0.255 35 E C 0.593 177.156 176.600 -0.061 0.000 0.968 35 E CA 1.032 57.423 56.400 -0.015 0.000 0.939 35 E CB 0.031 29.721 29.700 -0.017 0.000 0.921 35 E HN 0.776 nan 8.360 nan 0.000 0.477 36 G N 4.111 112.864 108.800 -0.080 0.000 2.241 36 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.244 36 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.244 36 G C -0.010 174.814 174.900 -0.127 0.000 0.998 36 G CA 0.154 45.189 45.100 -0.109 0.000 0.621 36 G HN 0.639 nan 8.290 nan 0.000 0.519 37 D N 0.714 121.054 120.400 -0.099 0.000 2.361 37 D HA 0.489 5.129 4.640 -0.001 0.000 0.239 37 D C 0.837 177.078 176.300 -0.100 0.000 1.200 37 D CA 0.037 53.975 54.000 -0.104 0.000 0.915 37 D CB 0.617 41.368 40.800 -0.082 0.000 1.170 37 D HN 0.129 nan 8.370 nan 0.000 0.444 38 I N 1.615 122.117 120.570 -0.113 0.000 2.377 38 I HA 0.342 4.511 4.170 -0.001 0.000 0.293 38 I C 0.146 176.157 176.117 -0.176 0.000 0.987 38 I CA -0.496 60.711 61.300 -0.155 0.000 1.185 38 I CB 0.837 38.730 38.000 -0.179 0.000 1.341 38 I HN 0.184 nan 8.210 nan 0.000 0.455 39 I N 6.474 126.930 120.570 -0.190 0.000 2.433 39 I HA 0.302 4.471 4.170 -0.001 0.000 0.292 39 I C -1.124 174.885 176.117 -0.180 0.000 1.001 39 I CA -0.715 60.545 61.300 -0.066 0.000 1.119 39 I CB 1.482 39.553 38.000 0.120 0.000 1.289 39 I HN 0.308 nan 8.210 nan 0.000 0.438 40 Y N 5.940 126.368 120.300 0.214 0.000 2.721 40 Y HA 0.400 4.949 4.550 -0.001 0.000 0.328 40 Y C -0.063 175.941 175.900 0.172 0.000 1.003 40 Y CA -0.992 57.221 58.100 0.188 0.000 1.275 40 Y CB 0.502 39.040 38.460 0.131 0.000 1.097 40 Y HN 0.288 nan 8.280 nan 0.000 0.514 41 I N 3.255 124.015 120.570 0.317 0.000 2.505 41 I HA -0.019 4.151 4.170 -0.001 0.000 0.287 41 I C 1.375 177.560 176.117 0.113 0.000 1.104 41 I CA 0.330 61.755 61.300 0.208 0.000 1.387 41 I CB 0.347 38.470 38.000 0.204 0.000 1.404 41 I HN 0.679 nan 8.210 nan 0.000 0.528 42 T N 0.774 115.376 114.554 0.079 0.000 3.015 42 T HA 0.124 4.474 4.350 -0.001 0.000 0.250 42 T C 0.453 175.139 174.700 -0.024 0.000 1.057 42 T CA 0.014 62.137 62.100 0.039 0.000 1.066 42 T CB 0.511 69.414 68.868 0.058 0.000 0.959 42 T HN 0.532 nan 8.240 nan 0.000 0.488 46 D N 2.780 123.287 120.400 0.178 0.000 2.493 46 D HA 0.205 4.844 4.640 -0.001 0.000 0.240 46 D C 1.015 177.501 176.300 0.311 0.000 1.142 46 D CA 1.259 55.396 54.000 0.229 0.000 0.872 46 D CB 1.548 42.505 40.800 0.262 0.000 1.173 46 D HN 0.391 nan 8.370 nan 0.000 0.467 47 T N 2.562 117.237 114.554 0.201 0.000 3.085 47 T HA 0.013 4.362 4.350 -0.001 0.000 0.263 47 T C 1.049 175.739 174.700 -0.015 0.000 1.127 47 T CA 0.839 63.030 62.100 0.152 0.000 1.103 47 T CB -0.020 68.901 68.868 0.088 0.000 0.921 47 T HN 0.436 nan 8.240 nan 0.000 0.510 48 N N -1.270 117.399 118.700 -0.052 0.000 2.360 48 N HA 0.126 4.865 4.740 -0.001 0.000 0.211 48 N C -0.799 174.305 175.510 -0.676 0.000 1.147 48 N CA 0.065 52.902 53.050 -0.354 0.000 0.866 48 N CB 0.803 39.145 38.487 -0.243 0.000 1.206 48 N HN 0.354 nan 8.380 nan 0.000 0.478 49 W N 0.537 121.837 121.300 -0.001 0.000 2.600 49 W HA 0.400 5.059 4.660 -0.001 0.000 0.325 49 W C -1.042 175.656 176.519 0.299 0.000 1.034 49 W CA -0.713 56.661 57.345 0.049 0.000 1.226 49 W CB 1.022 30.513 29.460 0.053 0.000 1.379 49 W HN -0.115 nan 8.180 nan 0.000 0.466 50 W N 2.976 124.385 121.300 0.181 0.000 2.573 50 W HA 0.486 5.145 4.660 -0.001 0.000 0.326 50 W C -0.174 176.418 176.519 0.122 0.000 1.049 50 W CA -2.250 55.154 57.345 0.098 0.000 1.220 50 W CB 1.310 30.772 29.460 0.002 0.000 1.373 50 W HN 0.049 nan 8.180 nan 0.000 0.507 51 K N 1.708 122.274 120.400 0.276 0.000 2.258 51 K HA 0.649 4.968 4.320 -0.001 0.000 0.284 51 K C 0.456 177.158 176.600 0.170 0.000 1.051 51 K CA -0.086 56.312 56.287 0.185 0.000 0.923 51 K CB 1.017 33.590 32.500 0.122 0.000 1.046 51 K HN 0.631 nan 8.250 nan 0.000 0.474 52 G N 0.877 109.778 108.800 0.169 0.000 2.725 52 G HA2 0.557 4.516 3.960 -0.001 0.000 0.288 52 G HA3 0.557 4.516 3.960 -0.001 0.000 0.288 52 G C -1.236 173.770 174.900 0.177 0.000 1.399 52 G CA -0.437 44.772 45.100 0.182 0.000 0.859 52 G HN 0.408 nan 8.290 nan 0.000 0.479 53 T N -0.319 114.372 114.554 0.229 0.000 2.912 53 T HA 0.714 5.063 4.350 -0.001 0.000 0.299 53 T C -0.886 173.983 174.700 0.282 0.000 1.052 53 T CA -0.549 61.690 62.100 0.232 0.000 0.996 53 T CB 1.712 70.712 68.868 0.220 0.000 1.070 53 T HN 0.760 nan 8.240 nan 0.000 0.465 54 S N 0.990 116.815 115.700 0.209 0.000 2.562 54 S HA 0.437 4.906 4.470 -0.001 0.000 0.274 54 S C -0.440 174.243 174.600 0.138 0.000 1.160 54 S CA -0.557 57.750 58.200 0.179 0.000 0.933 54 S CB 0.844 64.103 63.200 0.097 0.000 1.100 54 S HN 0.676 nan 8.310 nan 0.000 0.468 55 K N 2.556 123.040 120.400 0.140 0.000 3.012 55 K HA -0.186 4.133 4.320 -0.001 0.000 0.259 55 K C 1.294 177.955 176.600 0.102 0.000 0.989 55 K CA 1.672 58.022 56.287 0.105 0.000 0.728 55 K CB -2.120 30.420 32.500 0.068 0.000 1.260 55 K HN 2.270 nan 8.250 nan 0.000 0.480 56 G N -1.644 107.224 108.800 0.113 0.000 2.267 56 G HA2 -0.366 3.594 3.960 -0.001 0.000 0.257 56 G HA3 -0.366 3.594 3.960 -0.001 0.000 0.257 56 G C 0.178 175.128 174.900 0.083 0.000 0.998 56 G CA 0.563 45.713 45.100 0.084 0.000 0.620 56 G HN 0.646 nan 8.290 nan 0.000 0.529 57 R N 0.429 120.988 120.500 0.098 0.000 2.459 57 R HA 0.626 4.965 4.340 -0.001 0.000 0.281 57 R C -0.029 176.335 176.300 0.106 0.000 1.050 57 R CA 0.399 56.557 56.100 0.097 0.000 1.055 57 R CB 1.354 31.721 30.300 0.110 0.000 1.045 57 R HN 0.159 nan 8.270 nan 0.000 0.495 58 T N 0.083 114.693 114.554 0.093 0.000 2.887 58 T HA 0.754 5.104 4.350 -0.001 0.000 0.288 58 T C -0.294 174.461 174.700 0.092 0.000 1.021 58 T CA -0.162 61.995 62.100 0.096 0.000 1.000 58 T CB 1.603 70.518 68.868 0.078 0.000 1.034 58 T HN 0.787 nan 8.240 nan 0.000 0.467 59 G N 2.450 111.311 108.800 0.102 0.000 2.364 59 G HA2 0.468 4.428 3.960 -0.001 0.000 0.286 59 G HA3 0.468 4.428 3.960 -0.001 0.000 0.286 59 G C -2.048 172.923 174.900 0.119 0.000 1.241 59 G CA -0.777 44.381 45.100 0.097 0.000 0.887 59 G HN 0.821 nan 8.290 nan 0.000 0.484 60 L N -0.057 121.240 121.223 0.123 0.000 2.322 60 L HA 0.872 5.211 4.340 -0.001 0.000 0.269 60 L C -0.854 176.174 176.870 0.263 0.000 1.012 60 L CA -0.998 53.962 54.840 0.201 0.000 0.815 60 L CB 1.937 44.061 42.059 0.108 0.000 1.295 60 L HN 0.551 nan 8.230 nan 0.000 0.438 61 I N 2.534 123.315 120.570 0.352 0.000 2.722 61 I HA 0.420 4.589 4.170 -0.001 0.000 0.292 61 I C -2.667 173.330 176.117 -0.199 0.000 1.267 61 I CA -1.979 59.322 61.300 0.002 0.000 1.036 61 I CB 2.849 40.755 38.000 -0.156 0.000 1.281 61 I HN 0.213 nan 8.210 nan 0.000 0.423 62 P HA 0.193 nan 4.420 nan 0.000 0.271 62 P C 0.523 177.349 177.300 -0.790 0.000 1.233 62 P CA -0.088 62.396 63.100 -1.026 0.000 0.764 62 P CB 0.725 31.930 31.700 -0.826 0.000 0.825 63 S N 2.529 117.582 115.700 -1.080 0.000 2.420 63 S HA -0.266 4.204 4.470 -0.001 0.000 0.237 63 S C 1.623 175.658 174.600 -0.942 0.000 1.023 63 S CA 1.356 58.617 58.200 -1.564 0.000 0.991 63 S CB -1.030 60.943 63.200 -2.045 0.000 0.792 63 S HN 0.499 nan 8.310 nan 0.000 0.488 64 N N -0.059 118.256 118.700 -0.642 0.000 2.216 64 N HA -0.137 4.603 4.740 -0.001 0.000 0.183 64 N C 1.710 177.044 175.510 -0.293 0.000 1.017 64 N CA 1.200 54.008 53.050 -0.403 0.000 0.861 64 N CB -0.262 38.036 38.487 -0.314 0.000 0.986 64 N HN 0.646 nan 8.380 nan 0.000 0.428 65 Y N 1.775 121.833 120.300 -0.403 0.000 2.181 65 Y HA -0.174 4.375 4.550 -0.001 0.000 0.288 65 Y C 2.118 177.843 175.900 -0.293 0.000 1.146 65 Y CA 1.352 59.272 58.100 -0.301 0.000 1.164 65 Y CB -0.319 37.915 38.460 -0.377 0.000 0.982 65 Y HN -0.158 nan 8.280 nan 0.000 0.515 66 V N 0.553 120.253 119.914 -0.356 0.000 2.427 66 V HA -0.270 3.849 4.120 -0.001 0.000 0.248 66 V C 2.657 178.495 176.094 -0.426 0.000 1.051 66 V CA 1.696 63.705 62.300 -0.485 0.000 1.048 66 V CB -1.556 29.956 31.823 -0.518 0.000 0.666 66 V HN 0.571 nan 8.190 nan 0.000 0.456 67 A N -0.549 122.072 122.820 -0.332 0.000 1.897 67 A HA -0.108 4.211 4.320 -0.001 0.000 0.215 67 A C 2.205 179.699 177.584 -0.150 0.000 1.181 67 A CA 1.334 53.266 52.037 -0.175 0.000 0.620 67 A CB -0.252 18.654 19.000 -0.158 0.000 0.821 67 A HN 0.479 nan 8.150 nan 0.000 0.443 68 E N -0.497 119.581 120.200 -0.204 0.000 2.276 68 E HA 0.016 4.365 4.350 -0.001 0.000 0.193 68 E C 1.042 177.560 176.600 -0.136 0.000 0.983 68 E CA 0.623 56.934 56.400 -0.147 0.000 0.861 68 E CB 0.095 29.711 29.700 -0.141 0.000 0.817 68 E HN 0.736 nan 8.360 nan 0.000 0.485 69 Q N -0.502 119.117 119.800 -0.302 0.000 2.112 69 Q HA 0.449 4.788 4.340 -0.001 0.000 0.222 69 Q C -0.385 175.389 176.000 -0.377 0.000 0.798 69 Q CA -0.210 55.459 55.803 -0.224 0.000 1.060 69 Q CB 1.959 30.482 28.738 -0.359 0.000 1.184 69 Q HN -0.021 nan 8.270 nan 0.000 0.475 70 A N 1.704 124.335 122.820 -0.314 0.000 2.549 70 A HA 0.516 4.835 4.320 -0.001 0.000 0.297 70 A C -1.199 176.406 177.584 0.035 0.000 1.061 70 A CA -0.782 51.159 52.037 -0.160 0.000 0.690 70 A CB 1.319 20.193 19.000 -0.211 0.000 1.287 70 A HN 0.221 nan 8.150 nan 0.000 0.402 71 E N 0.950 121.211 120.200 0.102 0.000 2.166 71 E HA 0.564 4.914 4.350 -0.001 0.000 0.275 71 E C -0.149 176.560 176.600 0.182 0.000 0.941 71 E CA -0.421 56.052 56.400 0.122 0.000 0.784 71 E CB 1.493 31.206 29.700 0.022 0.000 1.115 71 E HN 0.639 nan 8.360 nan 0.000 0.399 72 S N 3.688 119.454 115.700 0.110 0.000 2.565 72 S HA 0.349 4.819 4.470 -0.001 0.000 0.276 72 S C 0.114 174.599 174.600 -0.191 0.000 1.326 72 S CA -0.682 57.364 58.200 -0.256 0.000 1.045 72 S CB 0.217 63.243 63.200 -0.290 0.000 0.918 72 S HN 0.545 nan 8.310 nan 0.000 0.505 73 I N 2.544 122.957 120.570 -0.261 0.000 2.420 73 I HA 0.265 4.435 4.170 -0.001 0.000 0.282 73 I C -0.017 176.011 176.117 -0.148 0.000 1.019 73 I CA -0.666 60.563 61.300 -0.119 0.000 1.130 73 I CB 1.552 39.556 38.000 0.008 0.000 1.262 73 I HN 0.596 nan 8.210 nan 0.000 0.454 74 D N 3.372 123.698 120.400 -0.123 0.000 2.144 74 D HA -0.063 4.576 4.640 -0.001 0.000 0.200 74 D C 0.381 176.617 176.300 -0.107 0.000 0.978 74 D CA 1.619 55.546 54.000 -0.121 0.000 0.833 74 D CB 0.175 40.909 40.800 -0.110 0.000 0.961 74 D HN 0.444 nan 8.370 nan 0.000 0.470 75 N N 0.498 119.135 118.700 -0.105 0.000 2.791 75 N HA 0.123 4.862 4.740 -0.001 0.000 0.265 75 N C -2.076 173.417 175.510 -0.029 0.000 1.580 75 N CA -0.872 52.128 53.050 -0.084 0.000 0.809 75 N CB 2.255 40.542 38.487 -0.333 0.000 1.178 75 N HN 0.068 nan 8.380 nan 0.000 0.499 76 P HA -0.100 nan 4.420 nan 0.000 0.219 76 P C 1.609 178.569 177.300 -0.567 0.000 1.150 76 P CA 0.361 63.283 63.100 -0.296 0.000 0.814 76 P CB 0.824 32.399 31.700 -0.208 0.000 0.787 77 L N -0.578 120.470 121.223 -0.291 0.000 2.109 77 L HA -0.106 4.234 4.340 -0.001 0.000 0.207 77 L C 2.456 179.191 176.870 -0.226 0.000 1.086 77 L CA 1.954 56.605 54.840 -0.314 0.000 0.760 77 L CB -1.260 40.678 42.059 -0.201 0.000 0.910 77 L HN -0.068 nan 8.230 nan 0.000 0.437 78 H N -0.801 118.179 119.070 -0.149 0.000 2.326 78 H HA -0.142 4.413 4.556 -0.001 0.000 0.301 78 H C 2.166 177.386 175.328 -0.180 0.000 1.081 78 H CA 1.746 57.748 56.048 -0.077 0.000 1.334 78 H CB -0.111 29.624 29.762 -0.044 0.000 1.385 78 H HN 0.424 nan 8.280 nan 0.000 0.504 79 E N 0.434 120.598 120.200 -0.059 0.000 2.058 79 E HA -0.243 4.107 4.350 -0.001 0.000 0.194 79 E C 2.364 178.965 176.600 0.003 0.000 0.997 79 E CA 0.979 57.361 56.400 -0.030 0.000 0.801 79 E CB -0.110 29.657 29.700 0.113 0.000 0.746 79 E HN 0.481 nan 8.360 nan 0.000 0.450 80 A N 1.200 123.913 122.820 -0.178 0.000 1.865 80 A HA -0.181 4.138 4.320 -0.001 0.000 0.217 80 A C 2.404 179.939 177.584 -0.083 0.000 1.191 80 A CA 2.179 54.173 52.037 -0.072 0.000 0.623 80 A CB -0.908 17.883 19.000 -0.348 0.000 0.826 80 A HN 0.419 nan 8.150 nan 0.000 0.444 81 A N -0.411 122.337 122.820 -0.119 0.000 1.902 81 A HA -0.170 4.150 4.320 -0.001 0.000 0.217 81 A C 2.100 179.615 177.584 -0.115 0.000 1.181 81 A CA 1.860 53.831 52.037 -0.110 0.000 0.623 81 A CB -0.473 18.522 19.000 -0.010 0.000 0.818 81 A HN 0.552 nan 8.150 nan 0.000 0.443 82 K N -0.739 119.641 120.400 -0.033 0.000 2.152 82 K HA -0.117 4.202 4.320 -0.001 0.000 0.206 82 K C 1.570 178.174 176.600 0.007 0.000 1.048 82 K CA 1.522 57.811 56.287 0.004 0.000 0.933 82 K CB -0.117 32.279 32.500 -0.173 0.000 0.721 82 K HN 0.397 nan 8.250 nan 0.000 0.447 83 R N -0.594 119.877 120.500 -0.049 0.000 2.427 83 R HA 0.112 4.452 4.340 -0.001 0.000 0.262 83 R C 0.545 176.799 176.300 -0.077 0.000 0.943 83 R CA 0.342 56.436 56.100 -0.010 0.000 1.081 83 R CB 0.880 31.205 30.300 0.042 0.000 1.166 83 R HN 0.254 nan 8.270 nan 0.000 0.534 84 G N 1.941 110.536 108.800 -0.342 0.000 2.225 84 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.267 84 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.267 84 G C -0.243 174.578 174.900 -0.131 0.000 1.024 84 G CA 0.209 45.060 45.100 -0.414 0.000 0.784 84 G HN 0.358 nan 8.290 nan 0.000 0.507 85 N N 0.310 118.975 118.700 -0.059 0.000 3.034 85 N HA 0.302 5.041 4.740 -0.001 0.000 0.265 85 N C 1.616 177.161 175.510 0.059 0.000 1.166 85 N CA -0.369 52.716 53.050 0.059 0.000 1.081 85 N CB 0.384 38.991 38.487 0.199 0.000 1.378 85 N HN 0.257 nan 8.380 nan 0.000 0.520 86 L N 2.783 124.015 121.223 0.015 0.000 2.043 86 L HA -0.192 4.148 4.340 -0.001 0.000 0.212 86 L C 2.134 179.034 176.870 0.050 0.000 1.075 86 L CA 2.152 56.998 54.840 0.010 0.000 0.752 86 L CB -0.768 41.292 42.059 0.003 0.000 0.891 86 L HN 0.563 nan 8.230 nan 0.000 0.432 87 S N -2.513 113.240 115.700 0.088 0.000 2.446 87 S HA -0.184 4.285 4.470 -0.001 0.000 0.225 87 S C 1.837 176.561 174.600 0.206 0.000 1.016 87 S CA 0.430 58.696 58.200 0.110 0.000 0.943 87 S CB -1.125 62.127 63.200 0.086 0.000 0.786 87 S HN 0.633 nan 8.310 nan 0.000 0.508 88 W N 2.156 123.463 121.300 0.012 0.000 2.381 88 W HA 0.173 4.833 4.660 -0.001 0.000 0.301 88 W C 1.833 178.374 176.519 0.036 0.000 1.205 88 W CA 0.310 57.677 57.345 0.038 0.000 1.285 88 W CB -0.942 28.535 29.460 0.029 0.000 1.133 88 W HN 0.371 nan 8.180 nan 0.000 0.521 89 L N 1.147 122.382 121.223 0.020 0.000 2.012 89 L HA -0.198 4.142 4.340 -0.001 0.000 0.210 89 L C 2.879 179.703 176.870 -0.076 0.000 1.073 89 L CA 2.347 57.110 54.840 -0.130 0.000 0.748 89 L CB -0.832 41.169 42.059 -0.096 0.000 0.891 89 L HN -0.074 nan 8.230 nan 0.000 0.431 90 R N -0.580 119.917 120.500 -0.005 0.000 2.073 90 R HA -0.235 4.105 4.340 -0.001 0.000 0.234 90 R C 2.345 178.642 176.300 -0.006 0.000 1.134 90 R CA 1.966 58.064 56.100 -0.003 0.000 0.952 90 R CB -0.312 30.001 30.300 0.022 0.000 0.850 90 R HN 0.542 nan 8.270 nan 0.000 0.433 91 E N -0.260 119.976 120.200 0.059 0.000 2.085 91 E HA -0.230 4.119 4.350 -0.001 0.000 0.194 91 E C 1.952 178.483 176.600 -0.116 0.000 0.994 91 E CA 1.624 58.056 56.400 0.054 0.000 0.801 91 E CB -0.053 29.814 29.700 0.277 0.000 0.743 91 E HN 0.437 nan 8.360 nan 0.000 0.453 92 C N 0.420 119.668 119.300 -0.088 0.000 2.413 92 C HA -0.144 4.315 4.460 -0.001 0.000 0.276 92 C C 2.657 177.539 174.990 -0.180 0.000 1.236 92 C CA 0.618 59.536 59.018 -0.167 0.000 1.735 92 C CB -1.030 26.572 27.740 -0.230 0.000 2.031 92 C HN 0.473 nan 8.230 nan 0.000 0.474 93 L N 0.644 121.788 121.223 -0.132 0.000 2.017 93 L HA -0.171 4.168 4.340 -0.001 0.000 0.208 93 L C 2.268 179.076 176.870 -0.103 0.000 1.073 93 L CA 1.562 56.343 54.840 -0.098 0.000 0.745 93 L CB -0.808 41.210 42.059 -0.068 0.000 0.894 93 L HN 0.327 nan 8.230 nan 0.000 0.432 94 D N -0.126 120.206 120.400 -0.114 0.000 2.218 94 D HA -0.145 4.494 4.640 -0.001 0.000 0.204 94 D C 1.239 177.445 176.300 -0.158 0.000 0.976 94 D CA 1.039 54.973 54.000 -0.110 0.000 0.853 94 D CB -0.290 40.456 40.800 -0.089 0.000 0.939 94 D HN 0.376 nan 8.370 nan 0.000 0.481 95 N N 1.391 119.926 118.700 -0.275 0.000 2.327 95 N HA 0.005 4.745 4.740 -0.001 0.000 0.231 95 N C -0.239 175.170 175.510 -0.168 0.000 1.130 95 N CA -0.067 52.797 53.050 -0.311 0.000 0.845 95 N CB 0.491 38.519 38.487 -0.766 0.000 1.073 95 N HN 0.157 nan 8.380 nan 0.000 0.496 96 R N -1.433 119.000 120.500 -0.111 0.000 3.502 96 R HA -0.135 4.205 4.340 -0.001 0.000 0.266 96 R C -0.600 175.676 176.300 -0.039 0.000 1.077 96 R CA 0.249 56.314 56.100 -0.059 0.000 0.718 96 R CB -3.100 27.178 30.300 -0.036 0.000 1.120 96 R HN -0.048 nan 8.270 nan 0.000 0.457 97 V N 0.825 120.710 119.914 -0.048 0.000 2.529 97 V HA 0.249 4.369 4.120 -0.001 0.000 0.292 97 V C 1.768 177.846 176.094 -0.027 0.000 1.028 97 V CA 0.637 62.926 62.300 -0.019 0.000 1.074 97 V CB 1.183 32.994 31.823 -0.020 0.000 0.958 97 V HN 0.461 nan 8.190 nan 0.000 0.481 98 G N 3.280 112.075 108.800 -0.009 0.000 2.378 98 G HA2 0.322 4.281 3.960 -0.001 0.000 0.255 98 G HA3 0.322 4.281 3.960 -0.001 0.000 0.255 98 G C 1.043 175.938 174.900 -0.009 0.000 1.270 98 G CA 0.055 45.151 45.100 -0.007 0.000 0.876 98 G HN 1.014 nan 8.290 nan 0.000 0.521 99 V N 0.549 120.454 119.914 -0.015 0.000 2.720 99 V HA -0.127 3.992 4.120 -0.001 0.000 0.256 99 V C 1.408 177.495 176.094 -0.012 0.000 1.082 99 V CA 1.540 63.827 62.300 -0.022 0.000 1.101 99 V CB -0.365 31.454 31.823 -0.008 0.000 0.693 99 V HN 0.585 nan 8.190 nan 0.000 0.479 100 N N 1.026 119.732 118.700 0.010 0.000 2.203 100 N HA 0.233 4.972 4.740 -0.001 0.000 0.207 100 N C 1.022 176.563 175.510 0.051 0.000 1.130 100 N CA 0.677 53.742 53.050 0.025 0.000 0.861 100 N CB 0.716 39.215 38.487 0.020 0.000 1.005 100 N HN 0.607 nan 8.380 nan 0.000 0.507 101 G N 0.837 109.680 108.800 0.072 0.000 2.559 101 G HA2 0.320 4.280 3.960 -0.001 0.000 0.235 101 G HA3 0.320 4.280 3.960 -0.001 0.000 0.235 101 G C -0.172 174.859 174.900 0.218 0.000 1.266 101 G CA -0.036 45.136 45.100 0.120 0.000 0.847 101 G HN 0.149 nan 8.290 nan 0.000 0.583 102 L N 1.456 122.760 121.223 0.134 0.000 2.346 102 L HA 0.368 4.707 4.340 -0.001 0.000 0.274 102 L C -0.073 176.770 176.870 -0.044 0.000 1.007 102 L CA -1.290 53.619 54.840 0.115 0.000 0.818 102 L CB 1.942 44.023 42.059 0.036 0.000 1.284 102 L HN 0.680 nan 8.230 nan 0.000 0.424 103 D N 1.386 121.703 120.400 -0.139 0.000 2.398 103 D HA 0.175 4.815 4.640 -0.001 0.000 0.264 103 D C 0.854 177.099 176.300 -0.093 0.000 1.263 103 D CA -0.216 53.646 54.000 -0.230 0.000 1.037 103 D CB 0.567 41.213 40.800 -0.257 0.000 1.101 103 D HN 0.434 nan 8.370 nan 0.000 0.551 104 K N -1.198 119.155 120.400 -0.079 0.000 2.487 104 K HA 0.412 4.731 4.320 -0.001 0.000 0.192 104 K C 1.546 178.121 176.600 -0.041 0.000 1.027 104 K CA 0.841 57.095 56.287 -0.055 0.000 1.054 104 K CB -0.708 31.761 32.500 -0.052 0.000 0.824 104 K HN 0.599 nan 8.250 nan 0.000 0.510 105 A N -0.752 122.051 122.820 -0.028 0.000 2.348 105 A HA 0.504 4.824 4.320 -0.001 0.000 0.224 105 A C 1.792 179.315 177.584 -0.101 0.000 1.227 105 A CA 0.796 52.806 52.037 -0.046 0.000 0.885 105 A CB -0.376 18.624 19.000 0.000 0.000 0.933 105 A HN 1.414 nan 8.150 nan 0.000 0.506 106 G N -0.398 108.355 108.800 -0.078 0.000 2.160 106 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.251 106 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.251 106 G C 0.197 175.015 174.900 -0.136 0.000 1.008 106 G CA 0.428 45.473 45.100 -0.093 0.000 0.724 106 G HN 0.651 nan 8.290 nan 0.000 0.514 107 S N 0.256 115.886 115.700 -0.115 0.000 2.525 107 S HA 0.756 5.225 4.470 -0.001 0.000 0.290 107 S C 0.679 175.387 174.600 0.180 0.000 1.152 107 S CA 0.083 58.159 58.200 -0.207 0.000 1.072 107 S CB 1.746 64.623 63.200 -0.539 0.000 1.027 107 S HN 0.996 nan 8.310 nan 0.000 0.500 108 T N -0.292 114.327 114.554 0.109 0.000 2.824 108 T HA 0.606 4.956 4.350 -0.001 0.000 0.277 108 T C 1.447 176.136 174.700 -0.020 0.000 0.975 108 T CA -0.347 61.825 62.100 0.120 0.000 0.966 108 T CB 0.782 69.678 68.868 0.047 0.000 1.054 108 T HN 0.512 nan 8.240 nan 0.000 0.533 109 A N 0.365 122.940 122.820 -0.408 0.000 1.902 109 A HA 0.006 4.326 4.320 -0.001 0.000 0.217 109 A C 2.185 179.761 177.584 -0.013 0.000 1.181 109 A CA 1.622 53.484 52.037 -0.293 0.000 0.623 109 A CB -1.154 17.634 19.000 -0.354 0.000 0.818 109 A HN 0.846 nan 8.150 nan 0.000 0.443 110 L N -1.437 119.783 121.223 -0.004 0.000 2.042 110 L HA -0.209 4.130 4.340 -0.001 0.000 0.210 110 L C 2.343 179.245 176.870 0.055 0.000 1.076 110 L CA 2.582 57.445 54.840 0.037 0.000 0.749 110 L CB -0.808 41.301 42.059 0.083 0.000 0.893 110 L HN 0.556 nan 8.230 nan 0.000 0.432 111 Y N -1.166 119.093 120.300 -0.069 0.000 2.128 111 Y HA -0.320 4.230 4.550 -0.001 0.000 0.284 111 Y C 2.034 177.832 175.900 -0.169 0.000 1.154 111 Y CA 2.151 60.148 58.100 -0.173 0.000 1.149 111 Y CB -0.701 37.550 38.460 -0.348 0.000 0.976 111 Y HN 0.260 nan 8.280 nan 0.000 0.505 112 W N -0.016 121.367 121.300 0.139 0.000 2.388 112 W HA -0.134 4.526 4.660 -0.001 0.000 0.294 112 W C 2.723 179.288 176.519 0.078 0.000 1.212 112 W CA 1.343 58.738 57.345 0.083 0.000 1.271 112 W CB -0.693 28.845 29.460 0.129 0.000 1.126 112 W HN 0.169 nan 8.180 nan 0.000 0.535 113 A N -0.289 122.669 122.820 0.230 0.000 1.883 113 A HA -0.259 4.060 4.320 -0.001 0.000 0.217 113 A C 1.889 179.525 177.584 0.087 0.000 1.186 113 A CA 2.014 54.149 52.037 0.163 0.000 0.624 113 A CB -1.421 17.594 19.000 0.025 0.000 0.822 113 A HN 0.379 nan 8.150 nan 0.000 0.444 114 C N -1.846 117.443 119.300 -0.018 0.000 2.429 114 C HA -0.061 4.398 4.460 -0.001 0.000 0.277 114 C C 2.637 177.610 174.990 -0.029 0.000 1.262 114 C CA 1.202 60.178 59.018 -0.069 0.000 1.733 114 C CB -1.606 26.093 27.740 -0.067 0.000 2.010 114 C HN 0.855 nan 8.230 nan 0.000 0.483 115 H N 0.466 119.428 119.070 -0.180 0.000 2.422 115 H HA -0.033 4.522 4.556 -0.001 0.000 0.298 115 H C 2.060 177.490 175.328 0.171 0.000 1.098 115 H CA 1.819 57.813 56.048 -0.090 0.000 1.315 115 H CB -0.243 29.326 29.762 -0.322 0.000 1.382 115 H HN 0.418 nan 8.280 nan 0.000 0.523 116 G N -1.638 107.247 108.800 0.142 0.000 3.126 116 G HA2 0.243 4.203 3.960 -0.001 0.000 0.224 116 G HA3 0.243 4.203 3.960 -0.001 0.000 0.224 116 G C 0.916 175.342 174.900 -0.789 0.000 1.142 116 G CA 0.113 45.152 45.100 -0.101 0.000 0.759 116 G HN 0.718 nan 8.290 nan 0.000 0.550 117 G N 0.380 108.616 108.800 -0.939 0.000 2.221 117 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.265 117 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.265 117 G C -0.084 174.324 174.900 -0.819 0.000 1.041 117 G CA 0.144 44.316 45.100 -1.547 0.000 0.807 117 G HN 0.710 nan 8.290 nan 0.000 0.502 118 H N -0.300 118.573 119.070 -0.329 0.000 3.008 118 H HA 0.375 4.931 4.556 -0.001 0.000 0.268 118 H C 1.425 176.640 175.328 -0.188 0.000 1.323 118 H CA 0.243 56.173 56.048 -0.197 0.000 1.401 118 H CB 1.123 30.817 29.762 -0.113 0.000 1.556 118 H HN 0.334 nan 8.280 nan 0.000 0.502 119 K N 1.991 122.330 120.400 -0.102 0.000 2.044 119 K HA -0.245 4.074 4.320 -0.001 0.000 0.210 119 K C 1.076 177.618 176.600 -0.097 0.000 1.049 119 K CA 1.802 58.023 56.287 -0.111 0.000 0.927 119 K CB 0.164 32.612 32.500 -0.086 0.000 0.713 119 K HN 0.530 nan 8.250 nan 0.000 0.443 120 D N 0.589 120.959 120.400 -0.050 0.000 2.127 120 D HA -0.217 4.423 4.640 -0.001 0.000 0.190 120 D C 1.853 178.111 176.300 -0.070 0.000 1.000 120 D CA 1.607 55.581 54.000 -0.043 0.000 0.839 120 D CB -0.209 40.583 40.800 -0.014 0.000 0.955 120 D HN 0.299 nan 8.370 nan 0.000 0.446 121 I N 0.041 120.572 120.570 -0.065 0.000 2.315 121 I HA -0.197 3.972 4.170 -0.001 0.000 0.248 121 I C 2.391 178.418 176.117 -0.150 0.000 1.117 121 I CA 0.343 61.590 61.300 -0.088 0.000 1.404 121 I CB -0.032 37.916 38.000 -0.086 0.000 1.071 121 I HN -0.095 nan 8.210 nan 0.000 0.419 122 V N 0.334 120.115 119.914 -0.221 0.000 2.261 122 V HA -0.232 3.887 4.120 -0.001 0.000 0.246 122 V C 1.378 177.083 176.094 -0.648 0.000 1.047 122 V CA 1.473 63.493 62.300 -0.467 0.000 1.015 122 V CB -0.623 30.898 31.823 -0.503 0.000 0.642 122 V HN 0.395 nan 8.190 nan 0.000 0.446 126 F N 1.867 121.812 119.950 -0.009 0.000 2.269 126 F HA -0.133 4.393 4.527 -0.001 0.000 0.301 126 F C 2.746 178.542 175.800 -0.006 0.000 1.082 126 F CA 1.970 59.967 58.000 -0.005 0.000 1.360 126 F CB -1.110 37.889 39.000 -0.001 0.000 1.041 126 F HN 0.232 nan 8.300 nan 0.000 0.512 127 T N -2.461 112.200 114.554 0.179 0.000 3.072 127 T HA -0.070 4.280 4.350 -0.001 0.000 0.266 127 T C 0.874 175.609 174.700 0.058 0.000 1.127 127 T CA 0.224 62.379 62.100 0.091 0.000 1.107 127 T CB -0.205 68.698 68.868 0.059 0.000 0.910 127 T HN -0.052 nan 8.240 nan 0.000 0.513 128 Q N 2.658 122.497 119.800 0.065 0.000 2.314 128 Q HA 0.363 4.702 4.340 -0.001 0.000 0.258 128 Q C -2.499 173.516 176.000 0.024 0.000 0.954 128 Q CA -2.447 53.377 55.803 0.035 0.000 0.890 128 Q CB 0.693 29.449 28.738 0.030 0.000 1.210 128 Q HN 0.290 nan 8.270 nan 0.000 0.410 129 P HA 0.045 nan 4.420 nan 0.000 0.268 129 P C -0.142 177.159 177.300 0.002 0.000 1.205 129 P CA 0.046 63.148 63.100 0.002 0.000 0.771 129 P CB 0.493 32.192 31.700 -0.001 0.000 0.858 130 N N -0.943 117.755 118.700 -0.003 0.000 2.828 130 N HA -0.199 4.541 4.740 -0.001 0.000 0.248 130 N C 0.020 175.532 175.510 0.003 0.000 1.044 130 N CA 0.478 53.526 53.050 -0.003 0.000 0.851 130 N CB -1.731 36.755 38.487 -0.002 0.000 1.136 130 N HN 0.392 nan 8.380 nan 0.000 0.572 131 I N 1.927 122.504 120.570 0.011 0.000 2.668 131 I HA -0.018 4.151 4.170 -0.001 0.000 0.285 131 I C 0.741 176.872 176.117 0.022 0.000 1.168 131 I CA -0.138 61.181 61.300 0.032 0.000 1.424 131 I CB 0.446 38.491 38.000 0.074 0.000 1.377 131 I HN 0.036 nan 8.210 nan 0.000 0.560 132 E N 6.667 126.886 120.200 0.032 0.000 2.130 132 E HA 0.227 4.576 4.350 -0.001 0.000 0.284 132 E C 0.126 176.756 176.600 0.049 0.000 1.018 132 E CA 0.048 56.464 56.400 0.027 0.000 0.817 132 E CB 0.676 30.390 29.700 0.023 0.000 1.078 132 E HN 0.699 nan 8.360 nan 0.000 0.396 133 L N 3.565 124.810 121.223 0.037 0.000 2.307 133 L HA 0.107 4.447 4.340 -0.001 0.000 0.211 133 L C 0.703 177.617 176.870 0.073 0.000 1.099 133 L CA 0.278 55.155 54.840 0.062 0.000 0.816 133 L CB 0.009 42.078 42.059 0.017 0.000 0.952 133 L HN 0.474 nan 8.230 nan 0.000 0.455 134 N N -0.421 118.309 118.700 0.051 0.000 2.204 134 N HA 0.028 4.767 4.740 -0.001 0.000 0.219 134 N C 0.295 175.830 175.510 0.042 0.000 1.151 134 N CA -0.057 53.025 53.050 0.054 0.000 0.867 134 N CB 0.418 38.928 38.487 0.038 0.000 1.043 134 N HN 0.153 nan 8.380 nan 0.000 0.516 135 Q N 1.556 121.377 119.800 0.034 0.000 2.286 135 Q HA 0.033 4.372 4.340 -0.001 0.000 0.290 135 Q C -0.487 175.504 176.000 -0.016 0.000 1.049 135 Q CA 0.841 56.648 55.803 0.007 0.000 0.923 135 Q CB 0.372 29.114 28.738 0.007 0.000 1.183 135 Q HN 0.171 nan 8.270 nan 0.000 0.383 136 Q N 2.982 122.753 119.800 -0.049 0.000 2.307 136 Q HA 0.266 4.605 4.340 -0.001 0.000 0.262 136 Q C -0.277 175.634 176.000 -0.148 0.000 0.961 136 Q CA -0.932 54.811 55.803 -0.100 0.000 0.882 136 Q CB 1.060 29.745 28.738 -0.087 0.000 1.264 136 Q HN 0.799 nan 8.270 nan 0.000 0.446 137 N N 1.383 119.937 118.700 -0.243 0.000 2.328 137 N HA -0.008 4.731 4.740 -0.001 0.000 0.277 137 N C 0.331 175.721 175.510 -0.200 0.000 1.286 137 N CA -0.022 52.862 53.050 -0.277 0.000 0.949 137 N CB 0.516 38.705 38.487 -0.498 0.000 1.136 137 N HN 0.333 nan 8.380 nan 0.000 0.550 138 K N -1.021 119.272 120.400 -0.178 0.000 2.280 138 K HA 0.096 4.416 4.320 -0.001 0.000 0.202 138 K C 1.222 177.749 176.600 -0.121 0.000 1.047 138 K CA 0.873 57.085 56.287 -0.125 0.000 0.942 138 K CB -0.333 32.108 32.500 -0.099 0.000 0.739 138 K HN 0.422 nan 8.250 nan 0.000 0.457 139 L N -0.697 120.433 121.223 -0.155 0.000 2.592 139 L HA 0.153 4.492 4.340 -0.001 0.000 0.227 139 L C 1.113 177.889 176.870 -0.157 0.000 1.127 139 L CA 0.270 55.027 54.840 -0.137 0.000 0.884 139 L CB 0.056 42.031 42.059 -0.140 0.000 1.065 139 L HN 0.381 nan 8.230 nan 0.000 0.457 140 G N -0.266 108.426 108.800 -0.180 0.000 2.179 140 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.260 140 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.260 140 G C -0.053 174.638 174.900 -0.349 0.000 0.977 140 G CA -0.113 44.868 45.100 -0.199 0.000 0.641 140 G HN 0.342 nan 8.290 nan 0.000 0.533 141 D N 1.540 121.719 120.400 -0.368 0.000 2.350 141 D HA 0.485 5.125 4.640 -0.001 0.000 0.249 141 D C 1.282 177.452 176.300 -0.218 0.000 1.119 141 D CA 0.934 54.657 54.000 -0.462 0.000 0.886 141 D CB 1.311 42.014 40.800 -0.162 0.000 1.195 141 D HN 0.462 nan 8.370 nan 0.000 0.437 142 T N -1.853 112.679 114.554 -0.038 0.000 2.862 142 T HA 0.496 4.846 4.350 -0.001 0.000 0.276 142 T C 1.392 176.301 174.700 0.349 0.000 0.974 142 T CA -0.458 61.770 62.100 0.212 0.000 0.966 142 T CB 1.368 70.417 68.868 0.302 0.000 1.072 142 T HN 0.233 nan 8.240 nan 0.000 0.538 143 A N 0.237 123.230 122.820 0.288 0.000 1.940 143 A HA -0.022 4.297 4.320 -0.001 0.000 0.219 143 A C 2.159 179.819 177.584 0.125 0.000 1.176 143 A CA 1.656 53.793 52.037 0.166 0.000 0.631 143 A CB -1.112 17.966 19.000 0.131 0.000 0.814 143 A HN 0.788 nan 8.150 nan 0.000 0.446 144 L N -0.932 120.394 121.223 0.170 0.000 2.093 144 L HA -0.122 4.217 4.340 -0.001 0.000 0.208 144 L C 2.200 179.144 176.870 0.123 0.000 1.085 144 L CA 2.322 57.239 54.840 0.128 0.000 0.755 144 L CB -0.803 41.315 42.059 0.097 0.000 0.904 144 L HN 0.534 nan 8.230 nan 0.000 0.435 145 H N -0.738 118.396 119.070 0.107 0.000 2.319 145 H HA -0.098 4.458 4.556 -0.001 0.000 0.299 145 H C 2.195 177.601 175.328 0.129 0.000 1.092 145 H CA 1.821 57.941 56.048 0.120 0.000 1.302 145 H CB -0.379 29.454 29.762 0.118 0.000 1.373 145 H HN 0.493 nan 8.280 nan 0.000 0.497 146 A N 0.723 123.669 122.820 0.209 0.000 1.858 146 A HA -0.126 4.193 4.320 -0.001 0.000 0.216 146 A C 2.566 180.221 177.584 0.118 0.000 1.190 146 A CA 1.762 53.843 52.037 0.073 0.000 0.617 146 A CB -1.226 17.593 19.000 -0.300 0.000 0.827 146 A HN 0.479 nan 8.150 nan 0.000 0.443 147 A N -0.135 122.753 122.820 0.113 0.000 1.883 147 A HA 0.108 4.427 4.320 -0.001 0.000 0.217 147 A C 2.536 180.178 177.584 0.096 0.000 1.186 147 A CA 2.392 54.538 52.037 0.182 0.000 0.624 147 A CB -1.142 17.953 19.000 0.158 0.000 0.822 147 A HN 1.111 nan 8.150 nan 0.000 0.444 148 A N -1.579 121.289 122.820 0.079 0.000 1.865 148 A HA -0.213 4.106 4.320 -0.001 0.000 0.217 148 A C 2.044 179.627 177.584 -0.001 0.000 1.191 148 A CA 1.645 53.693 52.037 0.019 0.000 0.623 148 A CB -1.095 17.910 19.000 0.008 0.000 0.826 148 A HN 0.843 nan 8.150 nan 0.000 0.444 149 W N 0.758 122.001 121.300 -0.096 0.000 2.338 149 W HA -0.147 4.513 4.660 -0.001 0.000 0.304 149 W C 1.886 178.293 176.519 -0.187 0.000 1.212 149 W CA 2.082 59.363 57.345 -0.106 0.000 1.264 149 W CB 0.115 29.553 29.460 -0.037 0.000 1.142 149 W HN 0.197 nan 8.180 nan 0.000 0.512 150 K N -0.425 120.017 120.400 0.070 0.000 2.444 150 K HA 0.159 4.478 4.320 -0.001 0.000 0.193 150 K C 1.121 177.307 176.600 -0.689 0.000 1.024 150 K CA 0.771 56.889 56.287 -0.280 0.000 1.077 150 K CB -0.163 32.133 32.500 -0.340 0.000 0.833 150 K HN 0.216 nan 8.250 nan 0.000 0.517 151 G N 1.862 110.378 108.800 -0.474 0.000 2.212 151 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.255 151 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.255 151 G C -0.675 174.022 174.900 -0.337 0.000 1.062 151 G CA -0.220 44.651 45.100 -0.382 0.000 0.815 151 G HN 0.258 nan 8.290 nan 0.000 0.497 152 Y N -0.295 119.975 120.300 -0.050 0.000 2.700 152 Y HA 0.582 5.132 4.550 -0.001 0.000 0.333 152 Y C 1.601 177.483 175.900 -0.030 0.000 1.036 152 Y CA -0.587 57.485 58.100 -0.046 0.000 1.287 152 Y CB 0.571 38.998 38.460 -0.056 0.000 1.132 152 Y HN 0.263 nan 8.280 nan 0.000 0.510 153 A N 1.360 124.238 122.820 0.095 0.000 1.908 153 A HA -0.207 4.112 4.320 -0.001 0.000 0.218 153 A C 1.807 179.431 177.584 0.066 0.000 1.181 153 A CA 2.147 54.219 52.037 0.059 0.000 0.627 153 A CB -0.209 18.810 19.000 0.031 0.000 0.818 153 A HN 0.639 nan 8.150 nan 0.000 0.445 154 D N 0.030 120.470 120.400 0.067 0.000 2.117 154 D HA -0.113 4.526 4.640 -0.001 0.000 0.198 154 D C 1.894 178.220 176.300 0.043 0.000 0.982 154 D CA 1.000 55.026 54.000 0.043 0.000 0.828 154 D CB -0.270 40.542 40.800 0.020 0.000 0.967 154 D HN 0.363 nan 8.370 nan 0.000 0.464 155 I N 0.690 121.287 120.570 0.046 0.000 2.202 155 I HA -0.170 4.000 4.170 -0.001 0.000 0.242 155 I C 2.547 178.714 176.117 0.083 0.000 1.091 155 I CA 0.613 61.933 61.300 0.034 0.000 1.368 155 I CB -1.215 36.791 38.000 0.010 0.000 1.058 155 I HN -0.074 nan 8.210 nan 0.000 0.410 156 V N 0.696 120.667 119.914 0.096 0.000 2.252 156 V HA -0.331 3.788 4.120 -0.001 0.000 0.249 156 V C 2.682 178.829 176.094 0.087 0.000 1.056 156 V CA 2.036 64.390 62.300 0.089 0.000 1.022 156 V CB -0.795 31.070 31.823 0.071 0.000 0.641 156 V HN 0.481 nan 8.190 nan 0.000 0.445 157 Q N -0.778 119.068 119.800 0.076 0.000 2.096 157 Q HA -0.217 4.123 4.340 -0.001 0.000 0.204 157 Q C 2.250 178.307 176.000 0.096 0.000 0.982 157 Q CA 1.813 57.659 55.803 0.071 0.000 0.850 157 Q CB -0.126 28.645 28.738 0.057 0.000 0.901 157 Q HN 0.611 nan 8.270 nan 0.000 0.422 158 L N -0.088 121.212 121.223 0.128 0.000 2.072 158 L HA -0.184 4.155 4.340 -0.001 0.000 0.205 158 L C 2.353 179.404 176.870 0.302 0.000 1.079 158 L CA 0.646 55.620 54.840 0.224 0.000 0.752 158 L CB -0.303 41.893 42.059 0.227 0.000 0.906 158 L HN 0.275 nan 8.230 nan 0.000 0.436 159 L N -0.489 120.895 121.223 0.267 0.000 2.046 159 L HA -0.251 4.088 4.340 -0.001 0.000 0.208 159 L C 2.496 179.429 176.870 0.105 0.000 1.077 159 L CA 1.297 56.285 54.840 0.247 0.000 0.747 159 L CB -0.355 41.823 42.059 0.199 0.000 0.896 159 L HN 0.257 nan 8.230 nan 0.000 0.432 160 L N -0.792 120.481 121.223 0.083 0.000 1.994 160 L HA -0.193 4.147 4.340 -0.001 0.000 0.208 160 L C 2.859 179.739 176.870 0.017 0.000 1.071 160 L CA 1.224 56.090 54.840 0.042 0.000 0.745 160 L CB -0.835 41.249 42.059 0.042 0.000 0.892 160 L HN 0.233 nan 8.230 nan 0.000 0.431 161 A N 0.140 122.978 122.820 0.029 0.000 1.978 161 A HA -0.261 4.058 4.320 -0.001 0.000 0.220 161 A C 2.270 179.828 177.584 -0.043 0.000 1.170 161 A CA 2.048 54.090 52.037 0.008 0.000 0.636 161 A CB -0.402 18.618 19.000 0.034 0.000 0.810 161 A HN 0.268 nan 8.150 nan 0.000 0.448 162 K N -1.326 119.019 120.400 -0.093 0.000 2.459 162 K HA 0.183 4.503 4.320 -0.001 0.000 0.193 162 K C 0.903 177.390 176.600 -0.189 0.000 1.030 162 K CA 1.017 57.152 56.287 -0.253 0.000 1.026 162 K CB -0.174 31.919 32.500 -0.677 0.000 0.809 162 K HN 0.813 nan 8.250 nan 0.000 0.504 163 G N -0.978 107.762 108.800 -0.099 0.000 2.138 163 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.193 163 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.193 163 G C 0.075 174.950 174.900 -0.040 0.000 0.998 163 G CA -0.129 44.933 45.100 -0.064 0.000 0.668 163 G HN 0.522 nan 8.290 nan 0.000 0.516 164 A N 0.312 123.118 122.820 -0.024 0.000 2.540 164 A HA 0.547 4.867 4.320 -0.001 0.000 0.239 164 A C 0.947 178.544 177.584 0.022 0.000 1.061 164 A CA 0.498 52.544 52.037 0.015 0.000 0.758 164 A CB 0.151 19.185 19.000 0.056 0.000 0.991 164 A HN 0.580 nan 8.150 nan 0.000 0.502 165 R N 1.036 121.555 120.500 0.031 0.000 2.491 165 R HA 0.247 4.586 4.340 -0.001 0.000 0.283 165 R C 0.966 177.291 176.300 0.041 0.000 1.072 165 R CA 0.737 56.856 56.100 0.032 0.000 1.048 165 R CB 0.411 30.732 30.300 0.035 0.000 0.983 165 R HN 0.864 nan 8.270 nan 0.000 0.450 166 T N -2.957 111.613 114.554 0.027 0.000 3.092 166 T HA -0.004 4.346 4.350 -0.001 0.000 0.258 166 T C 0.644 175.359 174.700 0.024 0.000 1.031 166 T CA -0.150 61.962 62.100 0.021 0.000 0.925 166 T CB 0.093 68.968 68.868 0.012 0.000 1.036 166 T HN 0.632 nan 8.240 nan 0.000 0.544 167 D N 0.935 121.356 120.400 0.034 0.000 2.360 167 D HA 0.118 4.757 4.640 -0.001 0.000 0.210 167 D C 0.560 176.898 176.300 0.064 0.000 1.047 167 D CA -0.351 53.670 54.000 0.036 0.000 0.854 167 D CB -0.180 40.633 40.800 0.023 0.000 0.936 167 D HN 0.375 nan 8.370 nan 0.000 0.514 168 L N 0.856 122.137 121.223 0.098 0.000 2.397 168 L HA 0.334 4.674 4.340 -0.001 0.000 0.271 168 L C 0.728 177.732 176.870 0.224 0.000 1.148 168 L CA -0.208 54.716 54.840 0.141 0.000 0.825 168 L CB 0.844 42.996 42.059 0.155 0.000 1.117 168 L HN -0.285 nan 8.230 nan 0.000 0.456 169 R N 1.598 122.195 120.500 0.161 0.000 2.599 169 R HA 0.319 4.659 4.340 -0.001 0.000 0.295 169 R C -0.592 175.752 176.300 0.073 0.000 0.963 169 R CA -0.932 55.270 56.100 0.171 0.000 0.883 169 R CB 1.635 31.997 30.300 0.103 0.000 1.171 169 R HN 0.679 nan 8.270 nan 0.000 0.450 170 N N 2.477 121.212 118.700 0.057 0.000 2.328 170 N HA 0.024 4.763 4.740 -0.001 0.000 0.277 170 N C 1.172 176.665 175.510 -0.028 0.000 1.286 170 N CA -0.343 52.655 53.050 -0.086 0.000 0.949 170 N CB 0.156 38.549 38.487 -0.157 0.000 1.136 170 N HN 0.667 nan 8.380 nan 0.000 0.550 171 I N -4.753 115.789 120.570 -0.046 0.000 2.756 171 I HA 0.046 4.215 4.170 -0.001 0.000 0.262 171 I C 0.744 176.861 176.117 -0.001 0.000 1.225 171 I CA 1.259 62.544 61.300 -0.025 0.000 1.472 171 I CB -0.382 37.596 38.000 -0.037 0.000 1.094 171 I HN 0.440 nan 8.210 nan 0.000 0.454 172 E N 1.601 121.809 120.200 0.014 0.000 2.444 172 E HA 0.089 4.438 4.350 -0.001 0.000 0.191 172 E C -0.108 176.523 176.600 0.050 0.000 1.041 172 E CA -0.155 56.265 56.400 0.033 0.000 0.883 172 E CB 0.153 29.879 29.700 0.044 0.000 1.024 172 E HN 0.410 nan 8.360 nan 0.000 0.470 173 K N 0.647 121.078 120.400 0.051 0.000 3.160 173 K HA -0.203 4.116 4.320 -0.001 0.000 0.280 173 K C -0.505 176.154 176.600 0.098 0.000 1.154 173 K CA 0.744 57.070 56.287 0.065 0.000 0.822 173 K CB -1.227 31.302 32.500 0.049 0.000 1.239 173 K HN 0.070 nan 8.250 nan 0.000 0.489 174 K N 1.085 121.564 120.400 0.132 0.000 2.183 174 K HA 0.393 4.713 4.320 -0.001 0.000 0.274 174 K C 0.402 177.147 176.600 0.243 0.000 1.009 174 K CA -0.561 55.826 56.287 0.166 0.000 0.888 174 K CB 1.012 33.613 32.500 0.167 0.000 1.078 174 K HN 0.039 nan 8.250 nan 0.000 0.459 175 L N 1.771 123.089 121.223 0.157 0.000 2.466 175 L HA 0.122 4.461 4.340 -0.001 0.000 0.257 175 L C 1.715 178.493 176.870 -0.154 0.000 1.189 175 L CA -0.086 54.793 54.840 0.064 0.000 0.813 175 L CB 0.607 42.724 42.059 0.097 0.000 1.118 175 L HN 0.820 nan 8.230 nan 0.000 0.471 176 A N 1.479 124.003 122.820 -0.493 0.000 1.927 176 A HA -0.273 4.046 4.320 -0.001 0.000 0.220 176 A C 2.024 179.553 177.584 -0.092 0.000 1.185 176 A CA 1.953 53.731 52.037 -0.431 0.000 0.639 176 A CB -0.870 17.950 19.000 -0.300 0.000 0.820 176 A HN 0.811 nan 8.150 nan 0.000 0.451 177 F N 1.387 121.268 119.950 -0.114 0.000 2.126 177 F HA -0.105 4.422 4.527 -0.001 0.000 0.299 177 F C 0.787 176.567 175.800 -0.034 0.000 1.096 177 F CA 1.045 59.011 58.000 -0.057 0.000 1.255 177 F CB -0.288 38.688 39.000 -0.040 0.000 0.997 177 F HN 0.183 nan 8.300 nan 0.000 0.479 181 T N -1.306 113.061 114.554 -0.312 0.000 2.969 181 T HA 0.167 4.516 4.350 -0.001 0.000 0.250 181 T C 0.659 175.227 174.700 -0.220 0.000 1.021 181 T CA 0.436 62.373 62.100 -0.272 0.000 1.003 181 T CB -0.201 68.488 68.868 -0.298 0.000 1.040 181 T HN 0.670 nan 8.240 nan 0.000 0.492 182 N N 1.834 120.401 118.700 -0.222 0.000 2.434 182 N HA 0.137 4.877 4.740 -0.001 0.000 0.268 182 N C 1.486 176.922 175.510 -0.123 0.000 1.256 182 N CA 0.587 53.537 53.050 -0.166 0.000 0.914 182 N CB 1.249 39.635 38.487 -0.169 0.000 1.088 182 N HN 0.367 nan 8.380 nan 0.000 0.478 183 A N 4.787 127.551 122.820 -0.094 0.000 1.908 183 A HA -0.160 4.159 4.320 -0.001 0.000 0.218 183 A C 2.171 179.732 177.584 -0.037 0.000 1.181 183 A CA 2.009 54.009 52.037 -0.062 0.000 0.627 183 A CB -0.787 18.185 19.000 -0.047 0.000 0.818 183 A HN 0.825 nan 8.150 nan 0.000 0.445 184 A N -1.163 121.636 122.820 -0.035 0.000 1.898 184 A HA -0.151 4.168 4.320 -0.001 0.000 0.216 184 A C 2.305 179.886 177.584 -0.005 0.000 1.181 184 A CA 1.643 53.672 52.037 -0.014 0.000 0.620 184 A CB -1.232 17.762 19.000 -0.011 0.000 0.819 184 A HN 0.607 nan 8.150 nan 0.000 0.442 185 C N -1.055 118.228 119.300 -0.028 0.000 2.425 185 C HA 0.081 4.540 4.460 -0.001 0.000 0.277 185 C C 3.307 178.297 174.990 0.000 0.000 1.280 185 C CA 0.748 59.755 59.018 -0.019 0.000 1.744 185 C CB -1.283 26.422 27.740 -0.058 0.000 1.989 185 C HN 0.700 nan 8.230 nan 0.000 0.491 186 A N 0.601 123.401 122.820 -0.033 0.000 1.930 186 A HA -0.121 4.199 4.320 -0.001 0.000 0.217 186 A C 2.233 179.924 177.584 0.178 0.000 1.175 186 A CA 2.169 54.215 52.037 0.014 0.000 0.627 186 A CB -0.679 18.252 19.000 -0.116 0.000 0.815 186 A HN 0.573 nan 8.150 nan 0.000 0.443 187 S N 0.299 116.055 115.700 0.094 0.000 2.356 187 S HA -0.111 4.359 4.470 -0.001 0.000 0.223 187 S C 1.813 176.460 174.600 0.078 0.000 1.032 187 S CA 1.457 59.709 58.200 0.086 0.000 1.005 187 S CB -0.543 62.684 63.200 0.044 0.000 0.867 187 S HN 0.508 nan 8.310 nan 0.000 0.449 188 L N 0.740 122.003 121.223 0.066 0.000 2.079 188 L HA -0.109 4.230 4.340 -0.001 0.000 0.210 188 L C 2.124 179.039 176.870 0.075 0.000 1.081 188 L CA 1.199 56.074 54.840 0.058 0.000 0.752 188 L CB -0.504 41.585 42.059 0.051 0.000 0.896 188 L HN 0.288 nan 8.230 nan 0.000 0.433 189 L N -0.533 120.770 121.223 0.133 0.000 2.375 189 L HA -0.053 4.286 4.340 -0.001 0.000 0.215 189 L C 3.029 179.973 176.870 0.124 0.000 1.108 189 L CA 0.600 55.544 54.840 0.173 0.000 0.830 189 L CB -0.552 41.669 42.059 0.270 0.000 0.959 189 L HN 0.155 nan 8.230 nan 0.000 0.457 190 K N 0.916 121.384 120.400 0.114 0.000 2.103 190 K HA -0.095 4.224 4.320 -0.001 0.000 0.204 190 K C 2.385 178.909 176.600 -0.127 0.000 1.052 190 K CA 1.622 57.823 56.287 -0.144 0.000 0.945 190 K CB -1.062 31.432 32.500 -0.010 0.000 0.722 190 K HN 0.356 nan 8.250 nan 0.000 0.443 191 K N 0.751 121.126 120.400 -0.042 0.000 2.097 191 K HA 0.087 4.407 4.320 -0.001 0.000 0.206 191 K C 2.076 178.646 176.600 -0.049 0.000 1.049 191 K CA 1.740 58.004 56.287 -0.039 0.000 0.933 191 K CB -1.338 31.155 32.500 -0.012 0.000 0.717 191 K HN 0.911 nan 8.250 nan 0.000 0.442 192 K N 0.000 120.374 120.400 -0.044 0.000 2.780 192 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 192 K CA 0.000 56.259 56.287 -0.047 0.000 0.838 192 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 192 K HN 0.000 nan 8.250 nan 0.000 0.543