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 1lnw_1_C DATA FIRST_RESID 2 DATA SEQUENCE NYPVNPDLXP ALXAVFQHVR TRIQSELDCQ RLDLTPPDVH VLKLIDEQRG DATA SEQUENCE LNLQDLGRQX CRDKALITRK IRELEGRNLV RRERXXXXXX XFQLFLTDEG DATA SEQUENCE LAIHQHAEAI XSRVHDELFA PLTPVEQATL VHLLDQCLAA QPLEDI 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.469 175.510 -0.068 0.000 1.280 2 N CA 0.000 53.032 53.050 -0.031 0.000 0.885 2 N CB 0.000 38.492 38.487 0.008 0.000 1.341 3 Y N 1.280 121.579 120.300 -0.002 0.000 2.314 3 Y HA 0.318 4.868 4.550 0.001 0.000 0.334 3 Y C -1.015 174.884 175.900 -0.002 0.000 1.266 3 Y CA -0.547 57.552 58.100 -0.002 0.000 1.391 3 Y CB 0.101 38.560 38.460 -0.001 0.000 1.306 3 Y HN 0.316 nan 8.280 nan 0.000 0.558 4 P HA 0.091 nan 4.420 nan 0.000 0.271 4 P C -0.559 176.795 177.300 0.091 0.000 1.216 4 P CA -0.191 62.963 63.100 0.090 0.000 0.776 4 P CB 1.409 33.150 31.700 0.068 0.000 0.881 5 V N 2.682 122.630 119.914 0.056 0.000 3.036 5 V HA 0.143 4.264 4.120 0.001 0.000 0.308 5 V C 0.668 176.778 176.094 0.027 0.000 1.070 5 V CA -0.819 61.505 62.300 0.040 0.000 1.056 5 V CB 0.736 32.576 31.823 0.028 0.000 1.084 5 V HN 0.761 nan 8.190 nan 0.000 0.471 6 N N 5.110 123.820 118.700 0.017 0.000 2.365 6 N HA 0.075 4.815 4.740 0.001 0.000 0.265 6 N C -1.371 174.146 175.510 0.013 0.000 1.288 6 N CA -0.504 52.554 53.050 0.012 0.000 0.869 6 N CB 0.854 39.345 38.487 0.007 0.000 1.071 6 N HN 0.559 nan 8.380 nan 0.000 0.480 7 P HA -0.128 nan 4.420 nan 0.000 0.225 7 P C -0.210 177.096 177.300 0.010 0.000 1.148 7 P CA 1.152 64.258 63.100 0.011 0.000 0.779 7 P CB 0.326 32.033 31.700 0.011 0.000 0.780 8 D N -0.821 119.584 120.400 0.010 0.000 2.350 8 D HA 0.098 4.739 4.640 0.001 0.000 0.213 8 D C 1.266 177.573 176.300 0.012 0.000 1.031 8 D CA -0.109 53.897 54.000 0.010 0.000 0.861 8 D CB 0.249 41.054 40.800 0.009 0.000 0.926 8 D HN 0.224 nan 8.370 nan 0.000 0.520 12 A N 1.060 123.894 122.820 0.023 0.000 1.877 12 A HA 0.079 4.399 4.320 0.001 0.000 0.216 12 A C 1.452 179.061 177.584 0.042 0.000 1.186 12 A CA 0.955 53.008 52.037 0.027 0.000 0.620 12 A CB -0.896 18.118 19.000 0.023 0.000 0.822 12 A HN 0.237 nan 8.150 nan 0.000 0.443 16 V N 0.370 120.334 119.914 0.083 0.000 2.343 16 V HA -0.193 3.928 4.120 0.001 0.000 0.247 16 V C 2.180 178.339 176.094 0.108 0.000 1.051 16 V CA 2.603 64.942 62.300 0.065 0.000 1.036 16 V CB -0.911 30.950 31.823 0.063 0.000 0.654 16 V HN 0.612 nan 8.190 nan 0.000 0.451 17 F N 0.845 120.805 119.950 0.017 0.000 2.126 17 F HA -0.257 4.271 4.527 0.001 0.000 0.299 17 F C 2.504 178.308 175.800 0.007 0.000 1.096 17 F CA 2.318 60.326 58.000 0.012 0.000 1.255 17 F CB -0.314 38.693 39.000 0.012 0.000 0.997 17 F HN 0.118 nan 8.300 nan 0.000 0.479 18 Q N -0.591 119.234 119.800 0.042 0.000 2.050 18 Q HA -0.264 4.076 4.340 0.001 0.000 0.202 18 Q C 2.222 178.146 176.000 -0.128 0.000 0.980 18 Q CA 2.220 57.988 55.803 -0.058 0.000 0.840 18 Q CB -0.521 28.250 28.738 0.055 0.000 0.898 18 Q HN 0.671 nan 8.270 nan 0.000 0.424 19 H N -1.109 117.879 119.070 -0.137 0.000 2.290 19 H HA -0.118 4.438 4.556 0.001 0.000 0.298 19 H C 1.741 176.942 175.328 -0.211 0.000 1.087 19 H CA 2.214 58.172 56.048 -0.150 0.000 1.291 19 H CB -0.274 29.410 29.762 -0.131 0.000 1.369 19 H HN 0.142 nan 8.280 nan 0.000 0.492 20 V N 1.146 120.941 119.914 -0.198 0.000 2.332 20 V HA -0.269 3.851 4.120 0.001 0.000 0.248 20 V C 2.748 178.633 176.094 -0.347 0.000 1.055 20 V CA 2.206 64.324 62.300 -0.304 0.000 1.038 20 V CB -0.630 31.017 31.823 -0.293 0.000 0.651 20 V HN 0.433 nan 8.190 nan 0.000 0.450 21 R N -0.139 120.093 120.500 -0.447 0.000 2.080 21 R HA -0.177 4.164 4.340 0.001 0.000 0.236 21 R C 2.442 178.573 176.300 -0.282 0.000 1.137 21 R CA 2.327 58.175 56.100 -0.420 0.000 0.943 21 R CB -0.750 29.197 30.300 -0.589 0.000 0.846 21 R HN 0.537 nan 8.270 nan 0.000 0.431 22 T N 1.342 115.729 114.554 -0.278 0.000 2.580 22 T HA -0.154 4.196 4.350 0.001 0.000 0.265 22 T C 1.911 176.469 174.700 -0.237 0.000 1.063 22 T CA 1.367 63.331 62.100 -0.227 0.000 1.170 22 T CB -0.186 68.548 68.868 -0.223 0.000 0.863 22 T HN 0.262 nan 8.240 nan 0.000 0.418 23 R N 0.570 120.869 120.500 -0.335 0.000 2.103 23 R HA -0.014 4.326 4.340 0.001 0.000 0.242 23 R C 2.459 178.648 176.300 -0.186 0.000 1.142 23 R CA 1.138 57.066 56.100 -0.287 0.000 0.960 23 R CB -1.043 29.024 30.300 -0.388 0.000 0.858 23 R HN 0.480 nan 8.270 nan 0.000 0.439 24 I N 0.917 121.380 120.570 -0.179 0.000 2.142 24 I HA -0.305 3.866 4.170 0.001 0.000 0.240 24 I C 2.712 178.769 176.117 -0.100 0.000 1.078 24 I CA 1.291 62.522 61.300 -0.115 0.000 1.343 24 I CB -0.336 37.604 38.000 -0.100 0.000 1.046 24 I HN 0.140 nan 8.210 nan 0.000 0.405 25 Q N 0.576 120.310 119.800 -0.109 0.000 2.030 25 Q HA -0.178 4.163 4.340 0.001 0.000 0.204 25 Q C 2.414 178.366 176.000 -0.080 0.000 0.986 25 Q CA 1.980 57.731 55.803 -0.086 0.000 0.843 25 Q CB -0.496 28.191 28.738 -0.086 0.000 0.904 25 Q HN 0.453 nan 8.270 nan 0.000 0.420 26 S N 1.328 116.973 115.700 -0.092 0.000 2.414 26 S HA -0.215 4.255 4.470 0.001 0.000 0.225 26 S C 1.759 176.317 174.600 -0.071 0.000 1.041 26 S CA 1.675 59.827 58.200 -0.079 0.000 1.114 26 S CB -0.429 62.717 63.200 -0.091 0.000 1.064 26 S HN 0.444 nan 8.310 nan 0.000 0.420 27 E N 0.407 120.561 120.200 -0.077 0.000 2.267 27 E HA -0.143 4.207 4.350 0.001 0.000 0.197 27 E C 1.831 178.380 176.600 -0.084 0.000 0.998 27 E CA 0.559 56.918 56.400 -0.070 0.000 0.830 27 E CB -0.239 29.422 29.700 -0.065 0.000 0.751 27 E HN 0.191 nan 8.360 nan 0.000 0.491 28 L N 1.093 122.265 121.223 -0.085 0.000 2.376 28 L HA -0.120 4.220 4.340 0.001 0.000 0.219 28 L C 1.306 178.129 176.870 -0.079 0.000 1.133 28 L CA 1.502 56.286 54.840 -0.093 0.000 0.816 28 L CB 0.038 42.054 42.059 -0.072 0.000 0.933 28 L HN -0.014 nan 8.230 nan 0.000 0.449 29 D N -2.246 118.117 120.400 -0.062 0.000 2.323 29 D HA -0.037 4.604 4.640 0.001 0.000 0.218 29 D C 2.218 178.494 176.300 -0.040 0.000 0.973 29 D CA 0.896 54.869 54.000 -0.046 0.000 0.890 29 D CB -0.187 40.590 40.800 -0.038 0.000 1.011 29 D HN 0.294 nan 8.370 nan 0.000 0.499 30 C N 1.440 120.715 119.300 -0.042 0.000 2.411 30 C HA -0.091 4.369 4.460 0.001 0.000 0.279 30 C C 2.187 177.165 174.990 -0.021 0.000 1.288 30 C CA 0.650 59.652 59.018 -0.027 0.000 1.764 30 C CB -0.595 27.130 27.740 -0.026 0.000 1.974 30 C HN 0.346 nan 8.230 nan 0.000 0.498 31 Q N 0.022 119.793 119.800 -0.048 0.000 2.403 31 Q HA 0.118 4.458 4.340 0.001 0.000 0.203 31 Q C 0.226 176.211 176.000 -0.024 0.000 0.932 31 Q CA 0.193 55.971 55.803 -0.041 0.000 0.945 31 Q CB -0.257 28.352 28.738 -0.215 0.000 1.045 31 Q HN 0.662 nan 8.270 nan 0.000 0.511 32 R N 0.477 120.960 120.500 -0.028 0.000 2.992 32 R HA -0.176 4.164 4.340 0.001 0.000 0.263 32 R C 0.391 176.681 176.300 -0.016 0.000 0.902 32 R CA 0.096 56.188 56.100 -0.014 0.000 0.667 32 R CB -1.859 28.444 30.300 0.006 0.000 1.504 32 R HN 0.256 nan 8.270 nan 0.000 0.489 33 L N -0.379 120.822 121.223 -0.036 0.000 2.445 33 L HA 0.093 4.433 4.340 0.001 0.000 0.207 33 L C 1.031 177.894 176.870 -0.011 0.000 1.053 33 L CA 0.579 55.401 54.840 -0.030 0.000 0.841 33 L CB 0.152 42.169 42.059 -0.069 0.000 1.074 33 L HN 0.547 nan 8.230 nan 0.000 0.479 34 D N -0.253 120.138 120.400 -0.015 0.000 3.017 34 D HA -0.153 4.488 4.640 0.001 0.000 0.220 34 D C -0.646 175.653 176.300 -0.001 0.000 1.141 34 D CA 0.395 54.391 54.000 -0.006 0.000 0.848 34 D CB -0.631 40.170 40.800 0.001 0.000 1.102 34 D HN -0.119 nan 8.370 nan 0.000 0.427 35 L N 0.529 121.749 121.223 -0.004 0.000 2.330 35 L HA 0.662 5.002 4.340 0.001 0.000 0.271 35 L C 1.175 178.047 176.870 0.002 0.000 1.013 35 L CA -0.305 54.539 54.840 0.006 0.000 0.816 35 L CB 1.353 43.420 42.059 0.014 0.000 1.287 35 L HN 0.289 nan 8.230 nan 0.000 0.435 36 T N -1.862 112.700 114.554 0.013 0.000 2.945 36 T HA 0.451 4.801 4.350 0.001 0.000 0.286 36 T C -2.061 172.653 174.700 0.023 0.000 1.025 36 T CA -1.897 60.209 62.100 0.010 0.000 1.039 36 T CB 1.923 70.800 68.868 0.016 0.000 1.068 36 T HN 0.279 nan 8.240 nan 0.000 0.497 37 P HA -0.069 nan 4.420 nan 0.000 0.216 37 P C -1.552 175.791 177.300 0.071 0.000 1.154 37 P CA 1.399 64.516 63.100 0.029 0.000 0.865 37 P CB -1.132 30.567 31.700 -0.003 0.000 0.789 38 P HA -0.163 nan 4.420 nan 0.000 0.215 38 P C 1.165 178.537 177.300 0.119 0.000 1.153 38 P CA 1.519 64.685 63.100 0.109 0.000 0.853 38 P CB -0.437 31.312 31.700 0.083 0.000 0.788 39 D N -0.811 119.636 120.400 0.078 0.000 2.097 39 D HA -0.109 4.532 4.640 0.001 0.000 0.195 39 D C 2.045 178.392 176.300 0.078 0.000 0.989 39 D CA 1.096 55.133 54.000 0.063 0.000 0.827 39 D CB -0.825 40.002 40.800 0.044 0.000 0.966 39 D HN -0.017 nan 8.370 nan 0.000 0.456 40 V N 1.078 121.049 119.914 0.096 0.000 2.332 40 V HA -0.276 3.844 4.120 0.001 0.000 0.248 40 V C 2.362 178.552 176.094 0.160 0.000 1.055 40 V CA 1.774 64.149 62.300 0.126 0.000 1.038 40 V CB -0.629 31.264 31.823 0.117 0.000 0.651 40 V HN 0.226 nan 8.190 nan 0.000 0.450 41 H N 0.151 119.246 119.070 0.043 0.000 2.321 41 H HA -0.125 4.431 4.556 0.001 0.000 0.300 41 H C 2.101 177.427 175.328 -0.004 0.000 1.087 41 H CA 2.154 58.221 56.048 0.031 0.000 1.319 41 H CB -0.389 29.396 29.762 0.038 0.000 1.379 41 H HN 0.191 nan 8.280 nan 0.000 0.501 42 V N 0.717 120.614 119.914 -0.029 0.000 2.343 42 V HA -0.251 3.870 4.120 0.001 0.000 0.247 42 V C 2.772 178.779 176.094 -0.144 0.000 1.051 42 V CA 1.776 64.005 62.300 -0.119 0.000 1.036 42 V CB -0.667 31.130 31.823 -0.043 0.000 0.654 42 V HN 0.373 nan 8.190 nan 0.000 0.451 43 L N -0.225 120.932 121.223 -0.110 0.000 2.046 43 L HA -0.203 4.137 4.340 0.001 0.000 0.208 43 L C 2.593 179.189 176.870 -0.458 0.000 1.077 43 L CA 1.944 56.666 54.840 -0.196 0.000 0.747 43 L CB -0.666 41.345 42.059 -0.080 0.000 0.896 43 L HN 0.332 nan 8.230 nan 0.000 0.432 44 K N 0.865 121.044 120.400 -0.368 0.000 2.009 44 K HA -0.192 4.129 4.320 0.001 0.000 0.210 44 K C 2.160 178.604 176.600 -0.259 0.000 1.049 44 K CA 1.429 57.511 56.287 -0.340 0.000 0.929 44 K CB -0.114 32.407 32.500 0.036 0.000 0.714 44 K HN 0.208 nan 8.250 nan 0.000 0.440 45 L N 0.995 122.068 121.223 -0.249 0.000 2.083 45 L HA -0.194 4.146 4.340 0.001 0.000 0.209 45 L C 2.421 179.181 176.870 -0.183 0.000 1.083 45 L CA 0.521 55.232 54.840 -0.215 0.000 0.752 45 L CB -0.415 41.480 42.059 -0.273 0.000 0.899 45 L HN 0.254 nan 8.230 nan 0.000 0.433 46 I N 0.191 120.640 120.570 -0.201 0.000 2.142 46 I HA -0.299 3.871 4.170 0.001 0.000 0.240 46 I C 2.281 178.303 176.117 -0.159 0.000 1.078 46 I CA 1.752 62.947 61.300 -0.176 0.000 1.343 46 I CB -1.120 36.789 38.000 -0.151 0.000 1.046 46 I HN 0.313 nan 8.210 nan 0.000 0.405 47 D N 0.750 121.034 120.400 -0.193 0.000 2.178 47 D HA -0.186 4.454 4.640 0.001 0.000 0.201 47 D C 2.075 178.347 176.300 -0.048 0.000 0.980 47 D CA 1.235 55.168 54.000 -0.113 0.000 0.842 47 D CB 0.164 40.859 40.800 -0.176 0.000 0.948 47 D HN 0.393 nan 8.370 nan 0.000 0.472 48 E N -0.404 119.756 120.200 -0.067 0.000 2.072 48 E HA -0.122 4.229 4.350 0.001 0.000 0.190 48 E C 1.023 177.603 176.600 -0.033 0.000 0.982 48 E CA 0.479 56.865 56.400 -0.023 0.000 0.803 48 E CB -0.021 29.666 29.700 -0.021 0.000 0.755 48 E HN 0.294 nan 8.360 nan 0.000 0.453 49 Q N 1.976 121.736 119.800 -0.066 0.000 2.842 49 Q HA 0.035 4.376 4.340 0.001 0.000 0.323 49 Q C -0.823 175.111 176.000 -0.110 0.000 1.111 49 Q CA -0.645 55.116 55.803 -0.071 0.000 1.047 49 Q CB 0.304 28.997 28.738 -0.076 0.000 1.280 49 Q HN 0.025 nan 8.270 nan 0.000 0.475 50 R N 0.733 121.184 120.500 -0.082 0.000 2.494 50 R HA 0.009 4.350 4.340 0.001 0.000 0.291 50 R C 0.516 176.670 176.300 -0.243 0.000 0.953 50 R CA 1.470 57.499 56.100 -0.118 0.000 1.098 50 R CB -0.486 29.843 30.300 0.047 0.000 0.911 50 R HN 0.617 nan 8.270 nan 0.000 0.407 51 G N 2.252 110.642 108.800 -0.684 0.000 2.175 51 G HA2 -0.281 3.679 3.960 0.001 0.000 0.244 51 G HA3 -0.281 3.679 3.960 0.001 0.000 0.244 51 G C 0.377 175.033 174.900 -0.405 0.000 0.982 51 G CA 0.163 44.793 45.100 -0.783 0.000 0.641 51 G HN 0.860 nan 8.290 nan 0.000 0.527 52 L N -0.954 120.090 121.223 -0.299 0.000 2.483 52 L HA 0.548 4.888 4.340 0.001 0.000 0.275 52 L C 0.645 177.428 176.870 -0.145 0.000 1.220 52 L CA -0.511 54.226 54.840 -0.172 0.000 0.833 52 L CB 0.429 42.406 42.059 -0.136 0.000 1.102 52 L HN 0.170 nan 8.230 nan 0.000 0.490 53 N N 1.341 119.996 118.700 -0.075 0.000 2.405 53 N HA 0.218 4.959 4.740 0.001 0.000 0.269 53 N C 0.828 176.323 175.510 -0.026 0.000 1.249 53 N CA -0.450 52.585 53.050 -0.026 0.000 0.974 53 N CB 1.200 39.689 38.487 0.002 0.000 1.204 53 N HN 0.847 nan 8.380 nan 0.000 0.565 54 L N 0.602 121.826 121.223 0.002 0.000 2.109 54 L HA -0.180 4.160 4.340 0.001 0.000 0.207 54 L C 2.580 179.439 176.870 -0.019 0.000 1.086 54 L CA 0.958 55.791 54.840 -0.011 0.000 0.760 54 L CB -0.443 41.611 42.059 -0.007 0.000 0.910 54 L HN 0.675 nan 8.230 nan 0.000 0.437 55 Q N 0.075 119.867 119.800 -0.012 0.000 2.135 55 Q HA -0.251 4.089 4.340 0.001 0.000 0.204 55 Q C 1.240 177.229 176.000 -0.019 0.000 0.981 55 Q CA 2.184 57.979 55.803 -0.014 0.000 0.856 55 Q CB -0.411 28.323 28.738 -0.008 0.000 0.902 55 Q HN 0.443 nan 8.270 nan 0.000 0.425 56 D N 0.974 121.359 120.400 -0.025 0.000 2.123 56 D HA -0.105 4.535 4.640 0.001 0.000 0.200 56 D C 1.759 178.035 176.300 -0.041 0.000 0.976 56 D CA 0.876 54.857 54.000 -0.032 0.000 0.831 56 D CB -0.080 40.696 40.800 -0.041 0.000 0.974 56 D HN 0.167 nan 8.370 nan 0.000 0.469 57 L N 0.656 121.848 121.223 -0.050 0.000 2.083 57 L HA 0.034 4.375 4.340 0.001 0.000 0.209 57 L C 2.078 178.922 176.870 -0.043 0.000 1.083 57 L CA 1.785 56.588 54.840 -0.063 0.000 0.752 57 L CB -0.907 41.111 42.059 -0.067 0.000 0.899 57 L HN 0.093 nan 8.230 nan 0.000 0.433 58 G N -0.851 107.932 108.800 -0.028 0.000 2.421 58 G HA2 -0.302 3.658 3.960 0.001 0.000 0.216 58 G HA3 -0.302 3.658 3.960 0.001 0.000 0.216 58 G C 1.782 176.677 174.900 -0.009 0.000 1.171 58 G CA 0.729 45.820 45.100 -0.015 0.000 0.775 58 G HN 0.416 nan 8.290 nan 0.000 0.543 59 R N 0.433 120.925 120.500 -0.012 0.000 2.083 59 R HA -0.048 4.293 4.340 0.001 0.000 0.237 59 R C 1.536 177.835 176.300 -0.001 0.000 1.137 59 R CA 0.960 57.056 56.100 -0.006 0.000 0.951 59 R CB -0.341 29.954 30.300 -0.009 0.000 0.851 59 R HN 0.467 nan 8.270 nan 0.000 0.434 63 R N 1.736 122.245 120.500 0.014 0.000 2.750 63 R HA 0.462 4.802 4.340 0.001 0.000 0.281 63 R C -0.635 175.666 176.300 0.003 0.000 0.972 63 R CA -0.335 55.772 56.100 0.011 0.000 0.912 63 R CB 1.598 31.908 30.300 0.017 0.000 1.187 63 R HN 0.643 nan 8.270 nan 0.000 0.464 64 D N 2.575 122.975 120.400 0.000 0.000 2.443 64 D HA -0.025 4.616 4.640 0.001 0.000 0.239 64 D C 0.451 176.747 176.300 -0.008 0.000 1.136 64 D CA -0.260 53.737 54.000 -0.004 0.000 0.879 64 D CB 1.123 41.920 40.800 -0.005 0.000 1.195 64 D HN 0.142 nan 8.370 nan 0.000 0.443 65 K N 2.107 122.500 120.400 -0.011 0.000 2.173 65 K HA -0.182 4.138 4.320 0.001 0.000 0.207 65 K C 1.835 178.423 176.600 -0.020 0.000 1.046 65 K CA 1.567 57.844 56.287 -0.017 0.000 0.929 65 K CB -0.809 31.679 32.500 -0.019 0.000 0.720 65 K HN 0.654 nan 8.250 nan 0.000 0.453 66 A N 1.133 123.943 122.820 -0.018 0.000 1.897 66 A HA -0.087 4.234 4.320 0.001 0.000 0.215 66 A C 2.180 179.755 177.584 -0.016 0.000 1.181 66 A CA 0.964 52.989 52.037 -0.020 0.000 0.620 66 A CB -0.412 18.578 19.000 -0.017 0.000 0.821 66 A HN 0.216 nan 8.150 nan 0.000 0.443 67 L N -0.393 120.824 121.223 -0.009 0.000 2.217 67 L HA -0.026 4.315 4.340 0.001 0.000 0.211 67 L C 1.892 178.760 176.870 -0.003 0.000 1.107 67 L CA 1.307 56.145 54.840 -0.004 0.000 0.783 67 L CB -0.295 41.765 42.059 0.001 0.000 0.919 67 L HN 0.294 nan 8.230 nan 0.000 0.442 68 I N -0.302 120.264 120.570 -0.007 0.000 2.286 68 I HA -0.201 3.969 4.170 0.001 0.000 0.245 68 I C 2.535 178.645 176.117 -0.013 0.000 1.104 68 I CA 1.640 62.935 61.300 -0.008 0.000 1.397 68 I CB -1.730 36.262 38.000 -0.013 0.000 1.072 68 I HN 0.451 nan 8.210 nan 0.000 0.417 69 T N -0.501 114.040 114.554 -0.021 0.000 2.699 69 T HA -0.284 4.066 4.350 0.001 0.000 0.268 69 T C 2.103 176.792 174.700 -0.018 0.000 1.036 69 T CA 1.528 63.611 62.100 -0.028 0.000 1.147 69 T CB -0.528 68.312 68.868 -0.046 0.000 0.862 69 T HN 0.275 nan 8.240 nan 0.000 0.446 70 R N 1.367 121.859 120.500 -0.013 0.000 2.080 70 R HA -0.134 4.207 4.340 0.001 0.000 0.236 70 R C 2.571 178.871 176.300 0.000 0.000 1.137 70 R CA 1.977 58.073 56.100 -0.007 0.000 0.943 70 R CB -0.319 29.978 30.300 -0.005 0.000 0.846 70 R HN 0.377 nan 8.270 nan 0.000 0.431 71 K N 0.672 121.074 120.400 0.003 0.000 2.147 71 K HA -0.090 4.230 4.320 0.001 0.000 0.205 71 K C 1.819 178.423 176.600 0.008 0.000 1.049 71 K CA 1.303 57.595 56.287 0.008 0.000 0.936 71 K CB -0.220 32.288 32.500 0.012 0.000 0.722 71 K HN 0.193 nan 8.250 nan 0.000 0.446 72 I N 0.903 121.476 120.570 0.004 0.000 2.094 72 I HA -0.182 3.989 4.170 0.001 0.000 0.234 72 I C 2.157 178.284 176.117 0.016 0.000 1.063 72 I CA 1.350 62.655 61.300 0.008 0.000 1.328 72 I CB -1.071 36.933 38.000 0.007 0.000 1.058 72 I HN 0.222 nan 8.210 nan 0.000 0.400 73 R N 0.416 120.923 120.500 0.012 0.000 2.226 73 R HA -0.240 4.101 4.340 0.001 0.000 0.246 73 R C 2.122 178.432 176.300 0.017 0.000 1.161 73 R CA 1.556 57.666 56.100 0.016 0.000 0.997 73 R CB -0.273 30.029 30.300 0.004 0.000 0.870 73 R HN 0.530 nan 8.270 nan 0.000 0.465 74 E N 0.849 121.057 120.200 0.014 0.000 2.051 74 E HA -0.127 4.223 4.350 0.001 0.000 0.189 74 E C 1.822 178.434 176.600 0.019 0.000 0.979 74 E CA 0.639 57.048 56.400 0.015 0.000 0.803 74 E CB 0.060 29.767 29.700 0.013 0.000 0.761 74 E HN 0.298 nan 8.360 nan 0.000 0.451 75 L N 0.939 122.174 121.223 0.020 0.000 2.201 75 L HA -0.122 4.219 4.340 0.001 0.000 0.212 75 L C 2.298 179.185 176.870 0.029 0.000 1.105 75 L CA 0.989 55.843 54.840 0.023 0.000 0.775 75 L CB -0.254 41.817 42.059 0.020 0.000 0.913 75 L HN 0.186 nan 8.230 nan 0.000 0.440 76 E N 0.029 120.248 120.200 0.032 0.000 2.106 76 E HA -0.145 4.205 4.350 0.001 0.000 0.192 76 E C 2.231 178.851 176.600 0.034 0.000 0.984 76 E CA 1.031 57.455 56.400 0.039 0.000 0.806 76 E CB -0.256 29.472 29.700 0.048 0.000 0.750 76 E HN 0.540 nan 8.360 nan 0.000 0.458 77 G N 1.054 109.871 108.800 0.028 0.000 2.471 77 G HA2 -0.201 3.759 3.960 0.001 0.000 0.219 77 G HA3 -0.201 3.759 3.960 0.001 0.000 0.219 77 G C 1.558 176.472 174.900 0.023 0.000 1.125 77 G CA 0.048 45.163 45.100 0.024 0.000 0.775 77 G HN -0.006 nan 8.290 nan 0.000 0.548 78 R N 0.118 120.632 120.500 0.024 0.000 2.313 78 R HA 0.038 4.378 4.340 0.001 0.000 0.199 78 R C 0.848 177.165 176.300 0.028 0.000 0.958 78 R CA 0.347 56.461 56.100 0.024 0.000 1.047 78 R CB -0.810 29.505 30.300 0.025 0.000 0.955 78 R HN 0.458 nan 8.270 nan 0.000 0.481 79 N N -0.409 118.309 118.700 0.030 0.000 2.780 79 N HA -0.176 4.564 4.740 0.001 0.000 0.247 79 N C -0.454 175.078 175.510 0.037 0.000 1.076 79 N CA 0.403 53.472 53.050 0.032 0.000 0.688 79 N CB -1.133 37.371 38.487 0.028 0.000 0.957 79 N HN 0.182 nan 8.380 nan 0.000 0.551 80 L N -1.687 119.560 121.223 0.040 0.000 3.017 80 L HA 0.471 4.811 4.340 0.001 0.000 0.265 80 L C -0.033 176.865 176.870 0.047 0.000 1.128 80 L CA 0.346 55.213 54.840 0.045 0.000 0.984 80 L CB 1.000 43.085 42.059 0.044 0.000 1.464 80 L HN 0.117 nan 8.230 nan 0.000 0.556 81 V N 0.071 120.013 119.914 0.047 0.000 2.962 81 V HA 0.619 4.740 4.120 0.001 0.000 0.313 81 V C -0.790 175.348 176.094 0.073 0.000 1.099 81 V CA -0.771 61.563 62.300 0.056 0.000 0.971 81 V CB 2.373 34.219 31.823 0.038 0.000 1.028 81 V HN 0.258 nan 8.190 nan 0.000 0.430 82 R N 2.453 123.017 120.500 0.106 0.000 2.867 82 R HA 0.891 5.231 4.340 0.001 0.000 0.268 82 R C -1.027 175.374 176.300 0.170 0.000 1.014 82 R CA -1.131 55.040 56.100 0.119 0.000 0.946 82 R CB 2.425 32.785 30.300 0.101 0.000 1.208 82 R HN 0.578 nan 8.270 nan 0.000 0.477 83 R N 0.076 120.670 120.500 0.156 0.000 2.905 83 R HA 0.392 4.732 4.340 0.001 0.000 0.260 83 R C -1.194 175.131 176.300 0.041 0.000 1.086 83 R CA -1.129 55.071 56.100 0.167 0.000 0.978 83 R CB 2.340 32.807 30.300 0.279 0.000 1.215 83 R HN 0.944 nan 8.270 nan 0.000 0.480 84 E N 1.288 121.404 120.200 -0.140 0.000 2.667 84 E HA 0.185 4.535 4.350 0.001 0.000 0.386 84 E C -0.820 175.498 176.600 -0.471 0.000 1.000 84 E CA -0.996 55.237 56.400 -0.278 0.000 0.722 84 E CB 0.516 30.154 29.700 -0.103 0.000 1.529 84 E HN 0.445 nan 8.360 nan 0.000 0.390 94 Q N 3.980 123.800 119.800 0.034 0.000 2.259 94 Q HA 0.749 5.090 4.340 0.001 0.000 0.246 94 Q C -1.028 174.918 176.000 -0.090 0.000 0.920 94 Q CA -0.753 55.019 55.803 -0.051 0.000 0.895 94 Q CB 2.159 30.911 28.738 0.024 0.000 1.220 94 Q HN 0.520 nan 8.270 nan 0.000 0.439 95 L N 2.569 123.581 121.223 -0.352 0.000 2.346 95 L HA 0.623 4.963 4.340 0.001 0.000 0.276 95 L C -0.963 175.530 176.870 -0.627 0.000 1.006 95 L CA -0.577 54.102 54.840 -0.268 0.000 0.817 95 L CB 0.760 42.727 42.059 -0.154 0.000 1.272 95 L HN 0.540 nan 8.230 nan 0.000 0.421 96 F N 1.656 121.601 119.950 -0.010 0.000 2.626 96 F HA 0.506 5.033 4.527 0.000 0.000 0.311 96 F C -0.415 175.378 175.800 -0.012 0.000 1.088 96 F CA -0.787 57.205 58.000 -0.015 0.000 0.949 96 F CB 1.624 40.615 39.000 -0.015 0.000 1.322 96 F HN 0.105 nan 8.300 nan 0.000 0.461 97 L N 1.151 122.477 121.223 0.173 0.000 2.399 97 L HA 0.536 4.876 4.340 0.001 0.000 0.266 97 L C 0.593 177.527 176.870 0.107 0.000 1.114 97 L CA -0.154 54.745 54.840 0.099 0.000 0.804 97 L CB 1.381 43.478 42.059 0.063 0.000 1.146 97 L HN 0.813 nan 8.230 nan 0.000 0.451 98 T N -2.185 112.415 114.554 0.078 0.000 2.849 98 T HA 0.146 4.497 4.350 0.001 0.000 0.284 98 T C 0.811 175.544 174.700 0.054 0.000 1.004 98 T CA -0.648 61.487 62.100 0.059 0.000 1.021 98 T CB 0.541 69.438 68.868 0.048 0.000 1.013 98 T HN 0.562 nan 8.240 nan 0.000 0.527 99 D N 0.095 120.518 120.400 0.038 0.000 2.221 99 D HA -0.118 4.522 4.640 0.001 0.000 0.204 99 D C 1.775 178.100 176.300 0.042 0.000 0.982 99 D CA 1.339 55.360 54.000 0.035 0.000 0.857 99 D CB 0.039 40.852 40.800 0.021 0.000 0.934 99 D HN 0.779 nan 8.370 nan 0.000 0.475 100 E N 0.812 121.037 120.200 0.042 0.000 2.046 100 E HA -0.068 4.283 4.350 0.001 0.000 0.190 100 E C 2.170 178.807 176.600 0.061 0.000 0.982 100 E CA 1.457 57.885 56.400 0.046 0.000 0.800 100 E CB -0.692 29.032 29.700 0.040 0.000 0.756 100 E HN 0.174 nan 8.360 nan 0.000 0.449 101 G N 1.198 110.037 108.800 0.065 0.000 2.446 101 G HA2 -0.276 3.684 3.960 0.001 0.000 0.217 101 G HA3 -0.276 3.684 3.960 0.001 0.000 0.217 101 G C 1.532 176.501 174.900 0.116 0.000 1.168 101 G CA 1.089 46.237 45.100 0.080 0.000 0.771 101 G HN 0.357 nan 8.290 nan 0.000 0.551 102 L N 1.573 122.861 121.223 0.109 0.000 2.013 102 L HA -0.027 4.314 4.340 0.001 0.000 0.212 102 L C 3.087 180.029 176.870 0.120 0.000 1.073 102 L CA 2.465 57.387 54.840 0.136 0.000 0.753 102 L CB -0.918 41.200 42.059 0.098 0.000 0.890 102 L HN 0.262 nan 8.230 nan 0.000 0.432 103 A N -0.296 122.573 122.820 0.082 0.000 1.883 103 A HA -0.222 4.099 4.320 0.001 0.000 0.217 103 A C 2.289 179.927 177.584 0.090 0.000 1.186 103 A CA 2.350 54.424 52.037 0.061 0.000 0.624 103 A CB -0.950 18.078 19.000 0.046 0.000 0.822 103 A HN 0.564 nan 8.150 nan 0.000 0.444 104 I N -1.471 119.167 120.570 0.114 0.000 2.252 104 I HA -0.232 3.938 4.170 0.001 0.000 0.245 104 I C 2.542 178.750 176.117 0.153 0.000 1.102 104 I CA 1.742 63.123 61.300 0.134 0.000 1.385 104 I CB -0.569 37.494 38.000 0.106 0.000 1.064 104 I HN 0.586 nan 8.210 nan 0.000 0.414 105 H N 1.573 120.683 119.070 0.066 0.000 2.387 105 H HA -0.186 4.371 4.556 0.001 0.000 0.299 105 H C 2.062 177.432 175.328 0.071 0.000 1.099 105 H CA 1.785 57.868 56.048 0.058 0.000 1.315 105 H CB -0.131 29.657 29.762 0.044 0.000 1.380 105 H HN 0.352 nan 8.280 nan 0.000 0.513 106 Q N -1.404 118.316 119.800 -0.134 0.000 2.436 106 Q HA -0.106 4.234 4.340 0.001 0.000 0.209 106 Q C 1.645 177.623 176.000 -0.036 0.000 0.965 106 Q CA 1.097 56.792 55.803 -0.180 0.000 0.910 106 Q CB 0.033 28.728 28.738 -0.073 0.000 0.980 106 Q HN 0.741 nan 8.270 nan 0.000 0.491 107 H N -0.773 118.252 119.070 -0.075 0.000 2.439 107 H HA 0.154 4.710 4.556 0.001 0.000 0.299 107 H C 2.015 177.325 175.328 -0.031 0.000 1.033 107 H CA 0.611 56.636 56.048 -0.039 0.000 1.348 107 H CB 0.394 30.149 29.762 -0.011 0.000 1.449 107 H HN 0.240 nan 8.280 nan 0.000 0.544 108 A N 0.859 123.711 122.820 0.053 0.000 1.933 108 A HA -0.204 4.116 4.320 0.001 0.000 0.218 108 A C 2.107 179.700 177.584 0.014 0.000 1.175 108 A CA 1.930 53.965 52.037 -0.004 0.000 0.628 108 A CB -0.399 18.626 19.000 0.042 0.000 0.814 108 A HN 0.481 nan 8.150 nan 0.000 0.444 109 E N -0.085 120.106 120.200 -0.016 0.000 2.150 109 E HA 0.001 4.351 4.350 0.001 0.000 0.193 109 E C 1.976 178.577 176.600 0.002 0.000 0.985 109 E CA 1.174 57.558 56.400 -0.026 0.000 0.814 109 E CB -0.348 29.267 29.700 -0.141 0.000 0.752 109 E HN 0.516 nan 8.360 nan 0.000 0.466 110 A N 0.194 123.028 122.820 0.024 0.000 2.015 110 A HA 0.011 4.331 4.320 0.001 0.000 0.219 110 A C 1.227 178.848 177.584 0.062 0.000 1.163 110 A CA 0.490 52.558 52.037 0.052 0.000 0.646 110 A CB -0.417 18.638 19.000 0.092 0.000 0.806 110 A HN 0.229 nan 8.150 nan 0.000 0.448 114 R N 2.017 122.568 120.500 0.084 0.000 2.096 114 R HA -0.025 4.315 4.340 0.001 0.000 0.235 114 R C 1.756 178.090 176.300 0.057 0.000 1.127 114 R CA 1.853 57.991 56.100 0.064 0.000 0.968 114 R CB -0.337 29.990 30.300 0.044 0.000 0.861 114 R HN 0.316 nan 8.270 nan 0.000 0.440 115 V N 0.070 120.023 119.914 0.065 0.000 2.307 115 V HA -0.213 3.907 4.120 0.001 0.000 0.245 115 V C 1.838 177.903 176.094 -0.048 0.000 1.045 115 V CA 2.110 64.411 62.300 0.001 0.000 1.024 115 V CB -0.629 31.182 31.823 -0.019 0.000 0.651 115 V HN 0.428 nan 8.190 nan 0.000 0.449 116 H N -0.251 118.793 119.070 -0.042 0.000 2.428 116 H HA -0.090 4.466 4.556 0.001 0.000 0.296 116 H C 2.121 177.422 175.328 -0.046 0.000 1.062 116 H CA 1.510 57.498 56.048 -0.099 0.000 1.350 116 H CB -0.284 29.555 29.762 0.128 0.000 1.403 116 H HN 0.399 nan 8.280 nan 0.000 0.533 117 D N 0.430 120.933 120.400 0.172 0.000 2.123 117 D HA -0.134 4.506 4.640 0.001 0.000 0.196 117 D C 1.735 178.075 176.300 0.067 0.000 0.992 117 D CA 1.295 55.385 54.000 0.149 0.000 0.833 117 D CB -0.028 40.838 40.800 0.109 0.000 0.954 117 D HN 0.525 nan 8.370 nan 0.000 0.455 118 E N -0.579 119.625 120.200 0.006 0.000 2.274 118 E HA -0.080 4.270 4.350 0.001 0.000 0.194 118 E C 1.848 178.395 176.600 -0.087 0.000 0.996 118 E CA 0.063 56.450 56.400 -0.021 0.000 0.840 118 E CB 0.097 29.788 29.700 -0.014 0.000 0.772 118 E HN 0.185 nan 8.360 nan 0.000 0.491 119 L N -0.245 120.845 121.223 -0.222 0.000 2.044 119 L HA -0.066 4.275 4.340 0.001 0.000 0.205 119 L C 1.620 178.275 176.870 -0.358 0.000 1.075 119 L CA 1.692 56.281 54.840 -0.418 0.000 0.747 119 L CB -0.157 41.420 42.059 -0.804 0.000 0.903 119 L HN 0.025 nan 8.230 nan 0.000 0.435 120 F N -0.821 119.141 119.950 0.020 0.000 2.743 120 F HA 0.223 4.751 4.527 0.001 0.000 0.297 120 F C 2.358 178.168 175.800 0.018 0.000 1.131 120 F CA 0.265 58.279 58.000 0.023 0.000 1.426 120 F CB -0.744 38.284 39.000 0.047 0.000 1.116 120 F HN 0.147 nan 8.300 nan 0.000 0.583 121 A N 1.775 124.682 122.820 0.145 0.000 1.954 121 A HA -0.231 4.089 4.320 0.001 0.000 0.222 121 A C -0.053 177.574 177.584 0.072 0.000 1.199 121 A CA 1.950 54.043 52.037 0.094 0.000 0.657 121 A CB -2.142 16.888 19.000 0.051 0.000 0.823 121 A HN 0.258 nan 8.150 nan 0.000 0.463 122 P HA 0.130 nan 4.420 nan 0.000 0.247 122 P C -0.195 177.136 177.300 0.051 0.000 1.225 122 P CA 0.423 63.546 63.100 0.040 0.000 0.768 122 P CB -0.171 31.540 31.700 0.018 0.000 1.020 123 L N 0.823 122.093 121.223 0.079 0.000 2.289 123 L HA 0.254 4.594 4.340 0.001 0.000 0.285 123 L C 1.263 178.163 176.870 0.050 0.000 1.049 123 L CA -0.758 54.124 54.840 0.071 0.000 0.804 123 L CB 1.294 43.414 42.059 0.101 0.000 1.195 123 L HN -0.076 nan 8.230 nan 0.000 0.428 124 T N -0.092 114.482 114.554 0.033 0.000 2.855 124 T HA 0.091 4.441 4.350 0.001 0.000 0.314 124 T C -1.800 172.911 174.700 0.018 0.000 1.077 124 T CA -1.130 60.984 62.100 0.023 0.000 1.095 124 T CB 0.823 69.700 68.868 0.015 0.000 0.987 124 T HN 0.362 nan 8.240 nan 0.000 0.546 125 P HA -0.085 nan 4.420 nan 0.000 0.216 125 P C 1.758 179.056 177.300 -0.003 0.000 1.150 125 P CA 0.508 63.611 63.100 0.005 0.000 0.843 125 P CB -0.154 31.549 31.700 0.005 0.000 0.787 126 V N 0.095 120.008 119.914 -0.001 0.000 2.295 126 V HA -0.264 3.857 4.120 0.001 0.000 0.246 126 V C 2.239 178.331 176.094 -0.004 0.000 1.049 126 V CA 1.917 64.214 62.300 -0.005 0.000 1.024 126 V CB -1.188 30.633 31.823 -0.003 0.000 0.648 126 V HN 0.189 nan 8.190 nan 0.000 0.447 127 E N -0.406 119.796 120.200 0.004 0.000 2.110 127 E HA -0.262 4.088 4.350 0.001 0.000 0.193 127 E C 2.348 178.947 176.600 -0.003 0.000 0.988 127 E CA 1.278 57.683 56.400 0.008 0.000 0.804 127 E CB -0.143 29.570 29.700 0.021 0.000 0.745 127 E HN 0.682 nan 8.360 nan 0.000 0.458 128 Q N 0.110 119.901 119.800 -0.015 0.000 2.079 128 Q HA -0.123 4.217 4.340 0.001 0.000 0.200 128 Q C 2.293 178.255 176.000 -0.063 0.000 0.974 128 Q CA 1.248 57.015 55.803 -0.059 0.000 0.840 128 Q CB -0.156 28.547 28.738 -0.058 0.000 0.898 128 Q HN 0.235 nan 8.270 nan 0.000 0.430 129 A N 0.596 123.396 122.820 -0.034 0.000 1.933 129 A HA -0.172 4.149 4.320 0.001 0.000 0.218 129 A C 2.235 179.821 177.584 0.003 0.000 1.175 129 A CA 1.816 53.840 52.037 -0.022 0.000 0.628 129 A CB -0.799 18.189 19.000 -0.020 0.000 0.814 129 A HN 0.296 nan 8.150 nan 0.000 0.444 130 T N 0.171 114.728 114.554 0.005 0.000 2.674 130 T HA -0.096 4.254 4.350 0.001 0.000 0.265 130 T C 1.846 176.574 174.700 0.047 0.000 1.039 130 T CA 1.255 63.376 62.100 0.034 0.000 1.150 130 T CB -0.397 68.484 68.868 0.021 0.000 0.864 130 T HN 0.350 nan 8.240 nan 0.000 0.427 131 L N 1.185 122.411 121.223 0.005 0.000 2.043 131 L HA -0.162 4.179 4.340 0.001 0.000 0.212 131 L C 2.507 179.358 176.870 -0.031 0.000 1.075 131 L CA 1.413 56.245 54.840 -0.014 0.000 0.752 131 L CB -0.432 41.594 42.059 -0.054 0.000 0.891 131 L HN 0.177 nan 8.230 nan 0.000 0.432 132 V N -0.901 118.984 119.914 -0.047 0.000 2.295 132 V HA -0.344 3.776 4.120 0.001 0.000 0.246 132 V C 2.359 178.458 176.094 0.009 0.000 1.049 132 V CA 2.212 64.486 62.300 -0.043 0.000 1.024 132 V CB -0.851 30.946 31.823 -0.042 0.000 0.648 132 V HN 0.573 nan 8.190 nan 0.000 0.447 133 H N -0.290 118.758 119.070 -0.037 0.000 2.326 133 H HA -0.120 4.437 4.556 0.001 0.000 0.301 133 H C 1.927 177.247 175.328 -0.015 0.000 1.081 133 H CA 1.790 57.825 56.048 -0.022 0.000 1.334 133 H CB -0.160 29.590 29.762 -0.019 0.000 1.385 133 H HN 0.197 nan 8.280 nan 0.000 0.504 134 L N -0.215 120.981 121.223 -0.045 0.000 2.012 134 L HA -0.155 4.185 4.340 0.001 0.000 0.210 134 L C 2.391 179.206 176.870 -0.093 0.000 1.073 134 L CA 1.067 55.859 54.840 -0.079 0.000 0.748 134 L CB -1.204 40.857 42.059 0.003 0.000 0.891 134 L HN 0.319 nan 8.230 nan 0.000 0.431 135 L N -0.354 120.837 121.223 -0.054 0.000 2.043 135 L HA -0.266 4.075 4.340 0.001 0.000 0.212 135 L C 2.239 179.072 176.870 -0.062 0.000 1.075 135 L CA 1.829 56.648 54.840 -0.035 0.000 0.752 135 L CB -1.074 40.976 42.059 -0.015 0.000 0.891 135 L HN 0.362 nan 8.230 nan 0.000 0.432 136 D N -1.890 118.450 120.400 -0.100 0.000 2.264 136 D HA -0.175 4.466 4.640 0.001 0.000 0.208 136 D C 1.932 178.153 176.300 -0.131 0.000 0.966 136 D CA 0.478 54.414 54.000 -0.105 0.000 0.864 136 D CB 0.244 40.977 40.800 -0.110 0.000 0.933 136 D HN 0.261 nan 8.370 nan 0.000 0.499 137 Q N -0.740 118.951 119.800 -0.182 0.000 2.435 137 Q HA 0.005 4.346 4.340 0.001 0.000 0.207 137 Q C 1.688 177.642 176.000 -0.076 0.000 0.956 137 Q CA 0.372 56.086 55.803 -0.149 0.000 0.917 137 Q CB -0.141 28.492 28.738 -0.174 0.000 0.997 137 Q HN 0.455 nan 8.270 nan 0.000 0.497 138 C N 0.248 119.512 119.300 -0.059 0.000 2.626 138 C HA 0.244 4.704 4.460 0.001 0.000 0.266 138 C C 1.231 176.205 174.990 -0.027 0.000 1.317 138 C CA -0.417 58.581 59.018 -0.033 0.000 1.716 138 C CB -0.997 26.730 27.740 -0.022 0.000 1.819 138 C HN 0.248 nan 8.230 nan 0.000 0.578 139 L N 0.839 122.043 121.223 -0.032 0.000 2.399 139 L HA 0.556 4.896 4.340 0.001 0.000 0.265 139 L C 0.750 177.609 176.870 -0.019 0.000 1.089 139 L CA -0.368 54.459 54.840 -0.021 0.000 0.802 139 L CB 0.363 42.410 42.059 -0.020 0.000 1.180 139 L HN 0.099 nan 8.230 nan 0.000 0.454 140 A N 1.221 124.034 122.820 -0.012 0.000 2.445 140 A HA 0.520 4.840 4.320 0.001 0.000 0.242 140 A C 0.274 177.852 177.584 -0.009 0.000 1.075 140 A CA -0.157 51.875 52.037 -0.009 0.000 0.777 140 A CB 0.257 19.253 19.000 -0.006 0.000 1.013 140 A HN 0.785 nan 8.150 nan 0.000 0.493 141 A N 1.570 124.386 122.820 -0.007 0.000 2.454 141 A HA 0.468 4.788 4.320 0.001 0.000 0.260 141 A C 0.221 177.804 177.584 -0.002 0.000 1.106 141 A CA 0.057 52.091 52.037 -0.005 0.000 0.780 141 A CB -0.160 18.839 19.000 -0.002 0.000 1.044 141 A HN 0.783 nan 8.150 nan 0.000 0.498 142 Q N 2.736 122.535 119.800 -0.001 0.000 3.064 142 Q HA 0.253 4.594 4.340 0.001 0.000 0.258 142 Q C -2.363 173.638 176.000 0.002 0.000 0.972 142 Q CA -1.495 54.308 55.803 0.000 0.000 0.761 142 Q CB 1.356 30.095 28.738 0.001 0.000 1.281 142 Q HN 0.735 nan 8.270 nan 0.000 0.455 143 P HA 0.136 nan 4.420 nan 0.000 0.269 143 P C -0.931 176.371 177.300 0.003 0.000 1.215 143 P CA -0.343 62.759 63.100 0.003 0.000 0.780 143 P CB 1.032 32.734 31.700 0.003 0.000 0.898 144 L N 1.960 123.185 121.223 0.004 0.000 2.313 144 L HA 0.355 4.695 4.340 0.001 0.000 0.283 144 L C 0.585 177.457 176.870 0.003 0.000 1.013 144 L CA -0.005 54.837 54.840 0.003 0.000 0.816 144 L CB 1.291 43.353 42.059 0.004 0.000 1.236 144 L HN 0.375 nan 8.230 nan 0.000 0.419 145 E N 2.114 122.316 120.200 0.003 0.000 2.158 145 E HA 0.277 4.628 4.350 0.001 0.000 0.271 145 E C -0.589 176.013 176.600 0.002 0.000 0.911 145 E CA -0.373 56.028 56.400 0.003 0.000 0.767 145 E CB 2.072 31.773 29.700 0.002 0.000 1.120 145 E HN 0.475 nan 8.360 nan 0.000 0.405 146 D N 1.315 121.717 120.400 0.003 0.000 2.455 146 D HA 0.140 4.780 4.640 0.001 0.000 0.228 146 D C 0.336 176.638 176.300 0.002 0.000 1.070 146 D CA 0.491 54.493 54.000 0.002 0.000 0.881 146 D CB 0.746 41.548 40.800 0.003 0.000 1.087 146 D HN 0.391 nan 8.370 nan 0.000 0.498 147 I N 0.000 120.571 120.570 0.002 0.000 2.984 147 I HA 0.000 4.170 4.170 0.001 0.000 0.288 147 I CA 0.000 61.301 61.300 0.002 0.000 1.566 147 I CB 0.000 38.001 38.000 0.002 0.000 1.214 147 I HN 0.000 nan 8.210 nan 0.000 0.494