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 3kp4_1_A DATA FIRST_RESID 3 DATA SEQUENCE RRIEDHISFL EKFINDVNTL TAKLLKDLQT EYGISAEQSH VLNMLSIEAL DATA SEQUENCE TVGQITEKQG VNKAAVSRRV KKLLNAELVK LEXXXXXXXX XXKIIKLSNK DATA SEQUENCE GKKYIKERKA IMSHIASDMT SDFDSKEIEK VRQVLEIIDY RIQSYTSKL 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.292 176.300 -0.013 0.000 0.893 3 R CA 0.000 56.101 56.100 0.001 0.000 0.921 3 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 4 R N 0.468 120.963 120.500 -0.007 0.000 2.112 4 R HA 0.168 4.508 4.340 -0.000 0.000 0.216 4 R C 1.544 177.825 176.300 -0.031 0.000 1.080 4 R CA 0.711 56.790 56.100 -0.035 0.000 0.996 4 R CB -0.071 30.228 30.300 -0.002 0.000 0.902 4 R HN 0.049 nan 8.270 nan 0.000 0.449 5 I N 2.200 122.803 120.570 0.054 0.000 2.439 5 I HA -0.096 4.073 4.170 -0.000 0.000 0.251 5 I C 1.959 178.130 176.117 0.090 0.000 1.139 5 I CA 1.137 62.516 61.300 0.131 0.000 1.438 5 I CB -1.021 37.041 38.000 0.103 0.000 1.085 5 I HN 0.250 nan 8.210 nan 0.000 0.427 6 E N 0.919 121.141 120.200 0.038 0.000 2.130 6 E HA -0.293 4.056 4.350 -0.000 0.000 0.196 6 E C 1.711 178.331 176.600 0.032 0.000 0.998 6 E CA 1.809 58.228 56.400 0.032 0.000 0.806 6 E CB -0.143 29.565 29.700 0.014 0.000 0.738 6 E HN 0.478 nan 8.360 nan 0.000 0.459 7 D N -0.234 120.155 120.400 -0.019 0.000 2.117 7 D HA -0.141 4.499 4.640 -0.000 0.000 0.198 7 D C 1.675 177.995 176.300 0.035 0.000 0.982 7 D CA 1.260 55.237 54.000 -0.039 0.000 0.828 7 D CB 0.015 40.726 40.800 -0.148 0.000 0.967 7 D HN 0.279 nan 8.370 nan 0.000 0.464 8 H N -0.657 118.456 119.070 0.072 0.000 2.357 8 H HA 0.020 4.575 4.556 -0.001 0.000 0.301 8 H C 2.180 177.597 175.328 0.149 0.000 1.082 8 H CA 1.161 57.274 56.048 0.109 0.000 1.342 8 H CB 0.124 29.921 29.762 0.059 0.000 1.389 8 H HN 0.175 nan 8.280 nan 0.000 0.511 9 I N 0.013 120.714 120.570 0.219 0.000 2.226 9 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 9 I C 2.295 178.481 176.117 0.114 0.000 1.100 9 I CA 0.985 62.365 61.300 0.133 0.000 1.374 9 I CB -0.217 37.832 38.000 0.081 0.000 1.057 9 I HN 0.197 nan 8.210 nan 0.000 0.413 10 S N 0.868 116.638 115.700 0.117 0.000 2.359 10 S HA -0.218 4.252 4.470 -0.000 0.000 0.224 10 S C 1.887 176.559 174.600 0.121 0.000 1.035 10 S CA 1.568 59.827 58.200 0.097 0.000 1.018 10 S CB -0.518 62.736 63.200 0.090 0.000 0.876 10 S HN 0.461 nan 8.310 nan 0.000 0.448 11 F N 2.001 121.993 119.950 0.070 0.000 2.186 11 F HA -0.008 4.519 4.527 0.001 0.000 0.299 11 F C 1.855 177.736 175.800 0.135 0.000 1.090 11 F CA 0.717 58.772 58.000 0.092 0.000 1.307 11 F CB -0.424 38.623 39.000 0.078 0.000 1.019 11 F HN 0.112 nan 8.300 nan 0.000 0.489 12 L N 0.909 122.131 121.223 -0.001 0.000 2.017 12 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 12 L C 2.264 179.103 176.870 -0.051 0.000 1.073 12 L CA 1.995 56.810 54.840 -0.041 0.000 0.745 12 L CB -0.926 41.180 42.059 0.079 0.000 0.894 12 L HN 0.205 nan 8.230 nan 0.000 0.432 13 E N -0.698 119.486 120.200 -0.027 0.000 2.110 13 E HA -0.281 4.069 4.350 -0.000 0.000 0.193 13 E C 2.120 178.678 176.600 -0.070 0.000 0.988 13 E CA 1.348 57.728 56.400 -0.033 0.000 0.804 13 E CB -0.141 29.554 29.700 -0.009 0.000 0.745 13 E HN 0.457 nan 8.360 nan 0.000 0.458 14 K N 0.584 120.929 120.400 -0.093 0.000 2.001 14 K HA -0.182 4.137 4.320 -0.000 0.000 0.208 14 K C 2.101 178.605 176.600 -0.161 0.000 1.048 14 K CA 1.092 57.319 56.287 -0.100 0.000 0.932 14 K CB -0.258 32.205 32.500 -0.061 0.000 0.715 14 K HN 0.017 nan 8.250 nan 0.000 0.437 15 F N 2.223 121.879 119.950 -0.489 0.000 2.043 15 F HA -0.234 4.294 4.527 0.002 0.000 0.297 15 F C 1.912 177.574 175.800 -0.231 0.000 1.121 15 F CA 1.737 59.455 58.000 -0.470 0.000 1.199 15 F CB -0.374 38.164 39.000 -0.769 0.000 0.968 15 F HN 0.015 nan 8.300 nan 0.000 0.478 16 I N 0.098 120.512 120.570 -0.259 0.000 2.286 16 I HA -0.340 3.830 4.170 -0.000 0.000 0.248 16 I C 2.144 178.121 176.117 -0.233 0.000 1.115 16 I CA 1.548 62.689 61.300 -0.266 0.000 1.392 16 I CB -0.689 37.255 38.000 -0.092 0.000 1.065 16 I HN 0.245 nan 8.210 nan 0.000 0.418 17 N N 1.127 119.723 118.700 -0.174 0.000 2.069 17 N HA -0.216 4.523 4.740 -0.000 0.000 0.191 17 N C 1.451 176.872 175.510 -0.149 0.000 1.031 17 N CA 1.680 54.653 53.050 -0.129 0.000 0.852 17 N CB -0.104 38.329 38.487 -0.090 0.000 1.018 17 N HN 0.249 nan 8.380 nan 0.000 0.423 18 D N -0.612 119.673 120.400 -0.191 0.000 2.144 18 D HA -0.076 4.563 4.640 -0.000 0.000 0.200 18 D C 2.001 178.173 176.300 -0.214 0.000 0.978 18 D CA 0.561 54.456 54.000 -0.174 0.000 0.833 18 D CB -0.281 40.428 40.800 -0.152 0.000 0.961 18 D HN 0.097 nan 8.370 nan 0.000 0.470 19 V N 1.922 121.628 119.914 -0.348 0.000 2.287 19 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 19 V C 2.140 178.132 176.094 -0.169 0.000 1.053 19 V CA 1.489 63.602 62.300 -0.311 0.000 1.027 19 V CB -0.454 31.113 31.823 -0.428 0.000 0.646 19 V HN 0.141 nan 8.190 nan 0.000 0.447 20 N N 0.127 118.738 118.700 -0.149 0.000 2.058 20 N HA -0.133 4.607 4.740 -0.000 0.000 0.191 20 N C 1.961 177.428 175.510 -0.071 0.000 1.037 20 N CA 2.022 55.018 53.050 -0.091 0.000 0.848 20 N CB -0.821 37.614 38.487 -0.086 0.000 1.021 20 N HN 0.456 nan 8.380 nan 0.000 0.422 21 T N 2.216 116.724 114.554 -0.077 0.000 2.635 21 T HA -0.170 4.180 4.350 -0.000 0.000 0.267 21 T C 2.013 176.688 174.700 -0.043 0.000 1.040 21 T CA 1.105 63.172 62.100 -0.054 0.000 1.156 21 T CB -0.553 68.284 68.868 -0.053 0.000 0.863 21 T HN 0.128 nan 8.240 nan 0.000 0.430 22 L N 1.075 122.266 121.223 -0.054 0.000 2.042 22 L HA -0.127 4.213 4.340 -0.000 0.000 0.210 22 L C 2.477 179.332 176.870 -0.025 0.000 1.076 22 L CA 1.955 56.773 54.840 -0.037 0.000 0.749 22 L CB -1.182 40.849 42.059 -0.047 0.000 0.893 22 L HN 0.245 nan 8.230 nan 0.000 0.432 23 T N -0.209 114.326 114.554 -0.032 0.000 2.788 23 T HA -0.129 4.221 4.350 -0.000 0.000 0.268 23 T C 1.941 176.641 174.700 0.000 0.000 1.044 23 T CA 1.206 63.296 62.100 -0.015 0.000 1.139 23 T CB -0.657 68.201 68.868 -0.015 0.000 0.867 23 T HN 0.527 nan 8.240 nan 0.000 0.454 24 A N 1.945 124.762 122.820 -0.005 0.000 1.883 24 A HA -0.138 4.181 4.320 -0.000 0.000 0.217 24 A C 2.311 179.901 177.584 0.009 0.000 1.186 24 A CA 1.580 53.619 52.037 0.004 0.000 0.624 24 A CB -0.446 18.549 19.000 -0.008 0.000 0.822 24 A HN 0.436 nan 8.150 nan 0.000 0.444 25 K N -0.711 119.691 120.400 0.002 0.000 2.103 25 K HA 0.092 4.412 4.320 -0.000 0.000 0.204 25 K C 1.755 178.363 176.600 0.013 0.000 1.052 25 K CA 0.979 57.270 56.287 0.007 0.000 0.945 25 K CB -0.251 32.250 32.500 0.002 0.000 0.722 25 K HN 0.437 nan 8.250 nan 0.000 0.443 26 L N 0.607 121.836 121.223 0.011 0.000 2.376 26 L HA -0.069 4.271 4.340 -0.000 0.000 0.219 26 L C 1.692 178.576 176.870 0.023 0.000 1.133 26 L CA 0.719 55.567 54.840 0.013 0.000 0.816 26 L CB 0.102 42.164 42.059 0.005 0.000 0.933 26 L HN 0.171 nan 8.230 nan 0.000 0.449 27 L N -1.596 119.648 121.223 0.035 0.000 2.731 27 L HA 0.043 4.383 4.340 -0.000 0.000 0.240 27 L C 2.085 179.007 176.870 0.087 0.000 1.120 27 L CA -0.050 54.830 54.840 0.066 0.000 0.913 27 L CB 0.103 42.207 42.059 0.075 0.000 1.213 27 L HN 0.084 nan 8.230 nan 0.000 0.515 28 K N 1.219 121.654 120.400 0.058 0.000 1.987 28 K HA -0.249 4.070 4.320 -0.000 0.000 0.216 28 K C 1.326 177.965 176.600 0.064 0.000 1.051 28 K CA 2.430 58.748 56.287 0.052 0.000 0.942 28 K CB 0.063 32.583 32.500 0.032 0.000 0.722 28 K HN 0.131 nan 8.250 nan 0.000 0.444 29 D N 0.155 120.590 120.400 0.059 0.000 2.221 29 D HA -0.145 4.495 4.640 -0.000 0.000 0.204 29 D C 1.610 177.971 176.300 0.102 0.000 0.982 29 D CA 0.708 54.745 54.000 0.062 0.000 0.857 29 D CB 0.027 40.854 40.800 0.046 0.000 0.934 29 D HN 0.168 nan 8.370 nan 0.000 0.475 30 L N 0.071 121.381 121.223 0.145 0.000 2.209 30 L HA -0.002 4.338 4.340 -0.000 0.000 0.207 30 L C 1.874 178.939 176.870 0.326 0.000 1.094 30 L CA 1.372 56.368 54.840 0.260 0.000 0.790 30 L CB -0.130 42.087 42.059 0.264 0.000 0.932 30 L HN -0.098 nan 8.230 nan 0.000 0.447 31 Q N -1.206 118.714 119.800 0.200 0.000 2.083 31 Q HA -0.138 4.201 4.340 -0.000 0.000 0.198 31 Q C 1.928 177.973 176.000 0.075 0.000 0.969 31 Q CA 2.175 58.032 55.803 0.090 0.000 0.838 31 Q CB -0.187 28.587 28.738 0.060 0.000 0.900 31 Q HN 0.490 nan 8.270 nan 0.000 0.436 32 T N 0.933 115.531 114.554 0.073 0.000 2.708 32 T HA -0.229 4.121 4.350 -0.000 0.000 0.266 32 T C 1.645 176.367 174.700 0.037 0.000 1.037 32 T CA 1.539 63.663 62.100 0.040 0.000 1.146 32 T CB -0.301 68.586 68.868 0.031 0.000 0.865 32 T HN 0.471 nan 8.240 nan 0.000 0.435 33 E N 0.295 120.534 120.200 0.064 0.000 2.097 33 E HA -0.230 4.120 4.350 -0.000 0.000 0.196 33 E C 1.456 177.985 176.600 -0.117 0.000 1.000 33 E CA 1.423 57.817 56.400 -0.010 0.000 0.804 33 E CB -0.319 29.394 29.700 0.020 0.000 0.740 33 E HN 0.630 nan 8.360 nan 0.000 0.454 34 Y N -0.190 120.078 120.300 -0.054 0.000 2.529 34 Y HA 0.239 4.789 4.550 -0.000 0.000 0.290 34 Y C 1.318 177.152 175.900 -0.110 0.000 1.177 34 Y CA 0.688 58.726 58.100 -0.104 0.000 1.305 34 Y CB 0.634 38.951 38.460 -0.238 0.000 1.047 34 Y HN 0.264 nan 8.280 nan 0.000 0.522 35 G N 1.767 110.578 108.800 0.017 0.000 2.298 35 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.287 35 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.287 35 G C -0.060 174.830 174.900 -0.017 0.000 1.075 35 G CA 0.537 45.632 45.100 -0.008 0.000 0.960 35 G HN 0.510 nan 8.290 nan 0.000 0.502 36 I N -2.967 117.585 120.570 -0.029 0.000 2.969 36 I HA 0.864 5.034 4.170 -0.000 0.000 0.307 36 I C 0.400 176.495 176.117 -0.036 0.000 1.149 36 I CA -0.885 60.383 61.300 -0.054 0.000 1.008 36 I CB 2.054 39.979 38.000 -0.126 0.000 1.232 36 I HN 0.247 nan 8.210 nan 0.000 0.435 37 S N 2.402 118.086 115.700 -0.027 0.000 2.645 37 S HA 0.610 5.080 4.470 -0.000 0.000 0.266 37 S C 1.060 175.660 174.600 -0.001 0.000 1.258 37 S CA -0.144 58.050 58.200 -0.010 0.000 0.990 37 S CB 1.586 64.782 63.200 -0.008 0.000 0.967 37 S HN 0.964 nan 8.310 nan 0.000 0.556 38 A N 1.241 124.068 122.820 0.012 0.000 1.873 38 A HA -0.099 4.221 4.320 -0.000 0.000 0.215 38 A C 2.232 179.843 177.584 0.045 0.000 1.186 38 A CA 1.300 53.357 52.037 0.033 0.000 0.616 38 A CB -1.002 18.011 19.000 0.021 0.000 0.823 38 A HN 0.937 nan 8.150 nan 0.000 0.442 39 E N 0.339 120.551 120.200 0.021 0.000 2.118 39 E HA -0.305 4.045 4.350 -0.000 0.000 0.195 39 E C 1.819 178.456 176.600 0.062 0.000 0.992 39 E CA 1.606 58.023 56.400 0.029 0.000 0.804 39 E CB -0.707 28.992 29.700 -0.002 0.000 0.741 39 E HN 0.789 nan 8.360 nan 0.000 0.458 40 Q N 0.440 120.258 119.800 0.031 0.000 2.224 40 Q HA -0.071 4.269 4.340 -0.000 0.000 0.203 40 Q C 2.275 178.291 176.000 0.027 0.000 0.970 40 Q CA 1.405 57.218 55.803 0.016 0.000 0.865 40 Q CB 0.007 28.733 28.738 -0.019 0.000 0.922 40 Q HN 0.270 nan 8.270 nan 0.000 0.445 41 S N -0.546 115.184 115.700 0.051 0.000 2.357 41 S HA -0.196 4.273 4.470 -0.000 0.000 0.221 41 S C 1.802 176.487 174.600 0.142 0.000 1.031 41 S CA 0.800 59.067 58.200 0.111 0.000 0.982 41 S CB -0.269 63.029 63.200 0.163 0.000 0.853 41 S HN 0.513 nan 8.310 nan 0.000 0.458 42 H N 0.511 119.602 119.070 0.036 0.000 2.353 42 H HA -0.101 4.455 4.556 -0.001 0.000 0.298 42 H C 2.103 177.443 175.328 0.020 0.000 1.103 42 H CA 2.021 58.083 56.048 0.023 0.000 1.293 42 H CB -0.239 29.528 29.762 0.008 0.000 1.372 42 H HN 0.308 nan 8.280 nan 0.000 0.501 43 V N 1.401 121.369 119.914 0.092 0.000 2.252 43 V HA -0.306 3.814 4.120 -0.000 0.000 0.249 43 V C 2.936 179.027 176.094 -0.005 0.000 1.056 43 V CA 1.843 64.161 62.300 0.031 0.000 1.022 43 V CB -0.690 31.156 31.823 0.039 0.000 0.641 43 V HN 0.362 nan 8.190 nan 0.000 0.445 44 L N 0.074 121.310 121.223 0.022 0.000 2.083 44 L HA -0.204 4.136 4.340 -0.000 0.000 0.209 44 L C 2.494 179.364 176.870 0.000 0.000 1.083 44 L CA 2.027 56.887 54.840 0.034 0.000 0.752 44 L CB -0.844 41.278 42.059 0.106 0.000 0.899 44 L HN 0.500 nan 8.230 nan 0.000 0.433 45 N N 0.449 119.130 118.700 -0.032 0.000 2.142 45 N HA -0.182 4.558 4.740 -0.000 0.000 0.186 45 N C 1.987 177.412 175.510 -0.141 0.000 1.023 45 N CA 1.181 54.173 53.050 -0.098 0.000 0.852 45 N CB 0.030 38.434 38.487 -0.137 0.000 0.998 45 N HN 0.288 nan 8.380 nan 0.000 0.424 46 M N 0.393 119.875 119.600 -0.197 0.000 2.374 46 M HA -0.072 4.407 4.480 -0.000 0.000 0.264 46 M C 1.253 177.505 176.300 -0.081 0.000 1.067 46 M CA 0.964 56.165 55.300 -0.165 0.000 1.103 46 M CB 0.168 32.666 32.600 -0.171 0.000 1.402 46 M HN 0.159 nan 8.290 nan 0.000 0.444 47 L N -0.987 120.201 121.223 -0.058 0.000 2.628 47 L HA 0.067 4.407 4.340 -0.000 0.000 0.229 47 L C 2.213 179.066 176.870 -0.028 0.000 1.137 47 L CA -0.050 54.771 54.840 -0.031 0.000 0.909 47 L CB -0.122 41.928 42.059 -0.016 0.000 1.137 47 L HN 0.256 nan 8.230 nan 0.000 0.470 48 S N -0.735 114.941 115.700 -0.041 0.000 2.439 48 S HA 0.036 4.505 4.470 -0.000 0.000 0.224 48 S C 1.753 176.332 174.600 -0.035 0.000 1.029 48 S CA 0.273 58.451 58.200 -0.038 0.000 0.946 48 S CB -0.144 63.024 63.200 -0.053 0.000 0.797 48 S HN 0.244 nan 8.310 nan 0.000 0.504 49 I N 2.367 122.913 120.570 -0.040 0.000 2.333 49 I HA 0.113 4.282 4.170 -0.000 0.000 0.246 49 I C 0.964 177.068 176.117 -0.022 0.000 1.106 49 I CA 0.952 62.233 61.300 -0.031 0.000 1.411 49 I CB -0.132 37.846 38.000 -0.036 0.000 1.082 49 I HN 0.636 nan 8.210 nan 0.000 0.420 50 E N -0.404 119.782 120.200 -0.022 0.000 2.396 50 E HA 0.645 4.995 4.350 -0.000 0.000 0.280 50 E C -1.235 175.357 176.600 -0.014 0.000 1.065 50 E CA -1.050 55.341 56.400 -0.015 0.000 0.831 50 E CB 1.044 30.737 29.700 -0.011 0.000 1.272 50 E HN -0.041 nan 8.360 nan 0.000 0.443 51 A N 1.756 124.570 122.820 -0.009 0.000 2.386 51 A HA 0.668 4.988 4.320 -0.000 0.000 0.248 51 A C -0.364 177.216 177.584 -0.006 0.000 1.082 51 A CA -0.123 51.910 52.037 -0.007 0.000 0.789 51 A CB 0.151 19.149 19.000 -0.003 0.000 1.025 51 A HN 0.516 nan 8.150 nan 0.000 0.490 52 L N -0.470 120.750 121.223 -0.004 0.000 2.510 52 L HA 0.602 4.941 4.340 -0.000 0.000 0.252 52 L C 0.429 177.299 176.870 0.001 0.000 1.091 52 L CA -0.734 54.104 54.840 -0.002 0.000 0.888 52 L CB 2.390 44.447 42.059 -0.003 0.000 1.507 52 L HN 0.945 nan 8.230 nan 0.000 0.407 53 T N -3.086 111.470 114.554 0.002 0.000 2.768 53 T HA 0.489 4.839 4.350 -0.000 0.000 0.268 53 T C 0.848 175.552 174.700 0.006 0.000 0.969 53 T CA -0.523 61.579 62.100 0.004 0.000 1.008 53 T CB 1.185 70.055 68.868 0.003 0.000 1.371 53 T HN 0.179 nan 8.240 nan 0.000 0.587 54 V N 0.840 120.757 119.914 0.006 0.000 2.255 54 V HA 0.115 4.235 4.120 -0.000 0.000 0.243 54 V C 3.027 179.127 176.094 0.009 0.000 1.038 54 V CA 2.044 64.349 62.300 0.008 0.000 1.008 54 V CB -1.785 30.042 31.823 0.006 0.000 0.645 54 V HN 1.064 nan 8.190 nan 0.000 0.449 55 G N -0.721 108.083 108.800 0.007 0.000 2.491 55 G HA2 -0.330 3.629 3.960 -0.000 0.000 0.218 55 G HA3 -0.330 3.629 3.960 -0.000 0.000 0.218 55 G C 1.480 176.386 174.900 0.009 0.000 1.180 55 G CA 1.218 46.322 45.100 0.007 0.000 0.774 55 G HN 0.555 nan 8.290 nan 0.000 0.562 56 Q N -0.343 119.461 119.800 0.008 0.000 2.082 56 Q HA -0.220 4.120 4.340 -0.000 0.000 0.211 56 Q C 2.511 178.519 176.000 0.013 0.000 1.002 56 Q CA 1.929 57.737 55.803 0.008 0.000 0.868 56 Q CB -0.317 28.424 28.738 0.005 0.000 0.931 56 Q HN 0.655 nan 8.270 nan 0.000 0.414 57 I N -0.128 120.451 120.570 0.015 0.000 2.277 57 I HA -0.207 3.963 4.170 -0.000 0.000 0.243 57 I C 1.721 177.856 176.117 0.030 0.000 1.094 57 I CA 1.365 62.680 61.300 0.025 0.000 1.393 57 I CB -0.146 37.870 38.000 0.026 0.000 1.078 57 I HN 0.166 nan 8.210 nan 0.000 0.417 58 T N 1.445 116.012 114.554 0.021 0.000 2.778 58 T HA -0.154 4.196 4.350 -0.000 0.000 0.269 58 T C 1.338 176.048 174.700 0.016 0.000 1.050 58 T CA 1.604 63.714 62.100 0.018 0.000 1.137 58 T CB -0.209 68.666 68.868 0.012 0.000 0.860 58 T HN 0.518 nan 8.240 nan 0.000 0.468 59 E N -0.144 120.066 120.200 0.016 0.000 2.498 59 E HA 0.182 4.532 4.350 -0.000 0.000 0.203 59 E C 1.817 178.428 176.600 0.018 0.000 1.013 59 E CA -0.114 56.294 56.400 0.014 0.000 0.927 59 E CB 0.087 29.794 29.700 0.011 0.000 1.012 59 E HN 0.217 nan 8.360 nan 0.000 0.482 60 K N 1.027 121.442 120.400 0.026 0.000 2.057 60 K HA -0.041 4.279 4.320 -0.000 0.000 0.206 60 K C 0.898 177.522 176.600 0.040 0.000 1.050 60 K CA 1.104 57.410 56.287 0.032 0.000 0.935 60 K CB 0.421 32.944 32.500 0.038 0.000 0.715 60 K HN 0.028 nan 8.250 nan 0.000 0.439 61 Q N -0.426 119.400 119.800 0.044 0.000 2.129 61 Q HA 0.171 4.510 4.340 -0.000 0.000 0.274 61 Q C -0.379 175.626 176.000 0.009 0.000 0.854 61 Q CA -0.063 55.759 55.803 0.031 0.000 1.123 61 Q CB 0.765 29.529 28.738 0.044 0.000 1.226 61 Q HN 0.392 nan 8.270 nan 0.000 0.454 62 G N 1.399 110.205 108.800 0.011 0.000 2.088 62 G HA2 -0.171 3.788 3.960 -0.000 0.000 0.236 62 G HA3 -0.171 3.788 3.960 -0.000 0.000 0.236 62 G C 0.205 175.104 174.900 -0.002 0.000 0.582 62 G CA 0.543 45.646 45.100 0.005 0.000 1.030 62 G HN 0.162 nan 8.290 nan 0.000 0.395 63 V N 2.189 122.103 119.914 -0.001 0.000 3.234 63 V HA 0.457 4.576 4.120 -0.000 0.000 0.317 63 V C 1.109 177.201 176.094 -0.003 0.000 1.147 63 V CA -1.198 61.098 62.300 -0.006 0.000 1.037 63 V CB 1.479 33.296 31.823 -0.009 0.000 1.148 63 V HN 0.614 nan 8.190 nan 0.000 0.455 64 N N 0.384 119.082 118.700 -0.004 0.000 2.119 64 N HA -0.102 4.637 4.740 -0.000 0.000 0.211 64 N C 0.790 176.300 175.510 0.000 0.000 1.334 64 N CA 0.751 53.800 53.050 -0.003 0.000 0.880 64 N CB 0.222 38.706 38.487 -0.004 0.000 1.067 64 N HN 0.687 nan 8.380 nan 0.000 0.436 65 K N 0.349 120.749 120.400 0.000 0.000 1.997 65 K HA 0.215 4.535 4.320 -0.000 0.000 0.212 65 K C 1.347 177.948 176.600 0.002 0.000 1.033 65 K CA 1.302 57.590 56.287 0.001 0.000 0.950 65 K CB -0.627 31.874 32.500 0.001 0.000 0.751 65 K HN 0.434 nan 8.250 nan 0.000 0.444 66 A N 0.606 123.427 122.820 0.001 0.000 2.261 66 A HA 0.316 4.636 4.320 -0.000 0.000 0.208 66 A C 1.409 178.993 177.584 0.000 0.000 1.223 66 A CA 0.589 52.627 52.037 0.001 0.000 0.833 66 A CB -0.716 18.284 19.000 -0.000 0.000 0.830 66 A HN 0.374 nan 8.150 nan 0.000 0.483 67 A N -0.903 121.918 122.820 0.000 0.000 2.577 67 A HA 0.553 4.873 4.320 -0.000 0.000 0.280 67 A C 0.884 178.470 177.584 0.003 0.000 1.331 67 A CA 0.328 52.365 52.037 -0.000 0.000 0.935 67 A CB -0.025 18.974 19.000 -0.003 0.000 1.082 67 A HN 0.323 nan 8.150 nan 0.000 0.525 68 V N -2.116 117.801 119.914 0.005 0.000 3.161 68 V HA -0.048 4.071 4.120 -0.000 0.000 0.228 68 V C 2.320 178.419 176.094 0.008 0.000 1.415 68 V CA 1.342 63.648 62.300 0.010 0.000 1.285 68 V CB -0.037 31.793 31.823 0.012 0.000 1.100 68 V HN 0.428 nan 8.190 nan 0.000 0.478 69 S N 1.948 117.652 115.700 0.006 0.000 2.359 69 S HA -0.290 4.180 4.470 -0.000 0.000 0.222 69 S C 1.999 176.601 174.600 0.003 0.000 1.038 69 S CA 2.530 60.733 58.200 0.004 0.000 1.051 69 S CB -0.454 62.748 63.200 0.003 0.000 0.944 69 S HN 0.721 nan 8.310 nan 0.000 0.433 70 R N 1.544 122.045 120.500 0.002 0.000 2.103 70 R HA -0.080 4.260 4.340 -0.000 0.000 0.242 70 R C 2.119 178.419 176.300 0.001 0.000 1.142 70 R CA 1.423 57.524 56.100 0.001 0.000 0.960 70 R CB -0.478 29.822 30.300 -0.001 0.000 0.858 70 R HN 0.229 nan 8.270 nan 0.000 0.439 71 R N 0.900 121.402 120.500 0.003 0.000 2.120 71 R HA -0.036 4.304 4.340 -0.000 0.000 0.234 71 R C 2.375 178.677 176.300 0.004 0.000 1.123 71 R CA 1.328 57.430 56.100 0.004 0.000 0.975 71 R CB -0.583 29.723 30.300 0.010 0.000 0.866 71 R HN 0.213 nan 8.270 nan 0.000 0.446 72 V N 1.545 121.463 119.914 0.006 0.000 2.270 72 V HA -0.207 3.913 4.120 -0.000 0.000 0.245 72 V C 2.311 178.407 176.094 0.002 0.000 1.043 72 V CA 1.660 63.963 62.300 0.005 0.000 1.014 72 V CB -0.386 31.441 31.823 0.006 0.000 0.645 72 V HN 0.276 nan 8.190 nan 0.000 0.447 73 K N -0.161 120.240 120.400 0.002 0.000 2.211 73 K HA -0.133 4.187 4.320 -0.000 0.000 0.203 73 K C 2.214 178.813 176.600 -0.001 0.000 1.050 73 K CA 0.947 57.235 56.287 0.001 0.000 0.945 73 K CB -0.145 32.356 32.500 0.000 0.000 0.732 73 K HN 0.420 nan 8.250 nan 0.000 0.451 74 K N 0.790 121.188 120.400 -0.002 0.000 2.057 74 K HA -0.101 4.219 4.320 -0.000 0.000 0.207 74 K C 1.997 178.593 176.600 -0.006 0.000 1.049 74 K CA 1.110 57.394 56.287 -0.005 0.000 0.931 74 K CB -0.085 32.411 32.500 -0.007 0.000 0.714 74 K HN 0.083 nan 8.250 nan 0.000 0.440 75 L N 0.752 121.971 121.223 -0.006 0.000 2.217 75 L HA -0.137 4.203 4.340 -0.000 0.000 0.211 75 L C 2.164 179.034 176.870 -0.001 0.000 1.107 75 L CA 0.667 55.502 54.840 -0.008 0.000 0.783 75 L CB -0.296 41.758 42.059 -0.008 0.000 0.919 75 L HN 0.143 nan 8.230 nan 0.000 0.442 76 L N -0.460 120.763 121.223 0.001 0.000 2.027 76 L HA -0.179 4.161 4.340 -0.000 0.000 0.206 76 L C 2.386 179.258 176.870 0.003 0.000 1.074 76 L CA 1.064 55.906 54.840 0.004 0.000 0.745 76 L CB -0.559 41.502 42.059 0.003 0.000 0.898 76 L HN 0.336 nan 8.230 nan 0.000 0.433 77 N N 0.174 118.874 118.700 0.001 0.000 2.166 77 N HA -0.130 4.610 4.740 -0.000 0.000 0.186 77 N C 1.713 177.223 175.510 0.001 0.000 1.019 77 N CA 1.469 54.519 53.050 0.000 0.000 0.856 77 N CB -0.083 38.403 38.487 -0.002 0.000 0.993 77 N HN 0.302 nan 8.380 nan 0.000 0.426 78 A N 0.681 123.501 122.820 0.000 0.000 2.206 78 A HA -0.021 4.298 4.320 -0.000 0.000 0.211 78 A C 0.425 178.017 177.584 0.014 0.000 1.158 78 A CA 0.344 52.383 52.037 0.003 0.000 0.761 78 A CB -0.213 18.787 19.000 -0.001 0.000 0.801 78 A HN 0.382 nan 8.150 nan 0.000 0.473 79 E N -2.245 117.962 120.200 0.013 0.000 2.513 79 E HA -0.209 4.141 4.350 -0.000 0.000 0.257 79 E C 0.188 176.807 176.600 0.032 0.000 1.098 79 E CA 0.632 57.044 56.400 0.019 0.000 0.752 79 E CB -1.991 27.720 29.700 0.019 0.000 1.324 79 E HN 0.654 nan 8.360 nan 0.000 0.403 80 L N -0.759 120.480 121.223 0.027 0.000 2.664 80 L HA 0.286 4.626 4.340 -0.000 0.000 0.233 80 L C 0.425 177.309 176.870 0.025 0.000 1.113 80 L CA 0.023 54.884 54.840 0.034 0.000 0.896 80 L CB 1.076 43.143 42.059 0.013 0.000 1.163 80 L HN 0.015 nan 8.230 nan 0.000 0.497 81 V N -0.308 119.616 119.914 0.017 0.000 3.114 81 V HA 0.531 4.650 4.120 -0.000 0.000 0.308 81 V C -1.373 174.728 176.094 0.011 0.000 1.168 81 V CA -0.732 61.576 62.300 0.013 0.000 1.015 81 V CB 2.985 34.813 31.823 0.008 0.000 1.050 81 V HN 0.085 nan 8.190 nan 0.000 0.433 82 K N 2.433 122.839 120.400 0.010 0.000 2.464 82 K HA 0.504 4.823 4.320 -0.000 0.000 0.253 82 K C -0.249 176.354 176.600 0.006 0.000 0.933 82 K CA -0.398 55.894 56.287 0.008 0.000 0.801 82 K CB 1.759 34.264 32.500 0.009 0.000 1.271 82 K HN 0.458 nan 8.250 nan 0.000 0.430 83 L N 1.184 122.410 121.223 0.005 0.000 2.291 83 L HA 0.127 4.466 4.340 -0.000 0.000 0.214 83 L C 0.817 177.689 176.870 0.004 0.000 1.120 83 L CA 0.887 55.730 54.840 0.004 0.000 0.799 83 L CB -0.063 41.999 42.059 0.004 0.000 0.925 83 L HN 0.885 nan 8.230 nan 0.000 0.446 96 I N 1.038 121.609 120.570 0.003 0.000 3.903 96 I HA 0.193 4.363 4.170 -0.000 0.000 0.270 96 I C -0.393 175.726 176.117 0.002 0.000 1.104 96 I CA -0.336 60.966 61.300 0.002 0.000 1.349 96 I CB 0.990 38.991 38.000 0.002 0.000 1.793 96 I HN 0.168 nan 8.210 nan 0.000 0.407 97 I N 3.574 124.146 120.570 0.003 0.000 4.637 97 I HA -0.303 3.867 4.170 -0.000 0.000 0.126 97 I C -0.289 175.829 176.117 0.002 0.000 1.134 97 I CA 0.854 62.156 61.300 0.003 0.000 2.675 97 I CB -0.991 37.011 38.000 0.003 0.000 1.781 97 I HN 0.381 nan 8.210 nan 0.000 0.328 98 K N 6.071 126.473 120.400 0.003 0.000 2.480 98 K HA 0.756 5.076 4.320 -0.000 0.000 0.258 98 K C -0.603 176.001 176.600 0.006 0.000 0.990 98 K CA -1.017 55.272 56.287 0.003 0.000 0.857 98 K CB 1.828 34.330 32.500 0.003 0.000 1.384 98 K HN 0.425 nan 8.250 nan 0.000 0.446 99 L N 1.947 123.174 121.223 0.006 0.000 2.439 99 L HA 0.169 4.509 4.340 -0.000 0.000 0.269 99 L C 0.733 177.613 176.870 0.016 0.000 1.179 99 L CA -0.040 54.807 54.840 0.013 0.000 0.828 99 L CB 1.251 43.318 42.059 0.012 0.000 1.106 99 L HN 0.791 nan 8.230 nan 0.000 0.467 100 S N 0.850 116.563 115.700 0.023 0.000 2.690 100 S HA 0.184 4.653 4.470 -0.000 0.000 0.285 100 S C 0.585 175.205 174.600 0.033 0.000 1.135 100 S CA -0.198 58.017 58.200 0.026 0.000 1.020 100 S CB 1.161 64.378 63.200 0.028 0.000 1.159 100 S HN 0.676 nan 8.310 nan 0.000 0.534 101 N N 0.678 119.400 118.700 0.037 0.000 2.109 101 N HA -0.079 4.661 4.740 -0.000 0.000 0.188 101 N C 1.685 177.235 175.510 0.067 0.000 1.034 101 N CA 1.517 54.593 53.050 0.043 0.000 0.846 101 N CB -0.419 38.091 38.487 0.038 0.000 1.010 101 N HN 0.690 nan 8.380 nan 0.000 0.425 102 K N -0.844 119.604 120.400 0.081 0.000 2.281 102 K HA -0.043 4.277 4.320 -0.000 0.000 0.203 102 K C 1.734 178.432 176.600 0.163 0.000 1.046 102 K CA 1.343 57.710 56.287 0.134 0.000 0.938 102 K CB -0.409 32.163 32.500 0.120 0.000 0.737 102 K HN 0.382 nan 8.250 nan 0.000 0.458 103 G N 0.487 109.348 108.800 0.102 0.000 2.408 103 G HA2 -0.157 3.802 3.960 -0.000 0.000 0.215 103 G HA3 -0.157 3.802 3.960 -0.000 0.000 0.215 103 G C 1.159 176.110 174.900 0.085 0.000 1.156 103 G CA 0.226 45.379 45.100 0.090 0.000 0.793 103 G HN 0.214 nan 8.290 nan 0.000 0.535 104 K N 0.163 120.597 120.400 0.058 0.000 2.148 104 K HA -0.015 4.304 4.320 -0.000 0.000 0.204 104 K C 2.342 178.954 176.600 0.020 0.000 1.050 104 K CA 0.988 57.291 56.287 0.027 0.000 0.942 104 K CB -0.040 32.474 32.500 0.023 0.000 0.724 104 K HN 0.222 nan 8.250 nan 0.000 0.446 105 K N 0.085 120.524 120.400 0.065 0.000 2.103 105 K HA -0.167 4.152 4.320 -0.000 0.000 0.204 105 K C 2.062 178.687 176.600 0.041 0.000 1.052 105 K CA 0.889 57.226 56.287 0.084 0.000 0.945 105 K CB -0.110 32.488 32.500 0.165 0.000 0.722 105 K HN 0.049 nan 8.250 nan 0.000 0.443 106 Y N 1.907 122.098 120.300 -0.181 0.000 2.049 106 Y HA -0.278 4.272 4.550 0.000 0.000 0.277 106 Y C 1.801 177.534 175.900 -0.278 0.000 1.143 106 Y CA 1.544 59.332 58.100 -0.519 0.000 1.115 106 Y CB -0.511 37.545 38.460 -0.672 0.000 0.975 106 Y HN -0.030 nan 8.280 nan 0.000 0.487 107 I N 0.770 121.080 120.570 -0.434 0.000 2.185 107 I HA -0.349 3.821 4.170 -0.000 0.000 0.246 107 I C 2.391 178.328 176.117 -0.300 0.000 1.088 107 I CA 1.613 62.659 61.300 -0.424 0.000 1.347 107 I CB -1.172 36.718 38.000 -0.183 0.000 1.041 107 I HN 0.316 nan 8.210 nan 0.000 0.415 108 K N 1.009 121.300 120.400 -0.180 0.000 2.001 108 K HA -0.207 4.112 4.320 -0.000 0.000 0.214 108 K C 1.910 178.434 176.600 -0.126 0.000 1.050 108 K CA 1.672 57.894 56.287 -0.108 0.000 0.934 108 K CB -0.370 32.103 32.500 -0.045 0.000 0.718 108 K HN 0.507 nan 8.250 nan 0.000 0.443 109 E N 0.172 120.291 120.200 -0.135 0.000 2.110 109 E HA -0.212 4.137 4.350 -0.000 0.000 0.193 109 E C 2.254 178.745 176.600 -0.181 0.000 0.988 109 E CA 0.730 57.067 56.400 -0.105 0.000 0.804 109 E CB -0.183 29.512 29.700 -0.008 0.000 0.745 109 E HN 0.265 nan 8.360 nan 0.000 0.458 110 R N 1.315 121.601 120.500 -0.355 0.000 2.070 110 R HA -0.140 4.200 4.340 -0.000 0.000 0.233 110 R C 2.074 178.254 176.300 -0.199 0.000 1.137 110 R CA 1.237 57.119 56.100 -0.362 0.000 0.945 110 R CB 0.121 30.045 30.300 -0.627 0.000 0.845 110 R HN -0.087 nan 8.270 nan 0.000 0.430 111 K N 0.439 120.734 120.400 -0.175 0.000 2.097 111 K HA -0.068 4.252 4.320 -0.000 0.000 0.206 111 K C 1.979 178.550 176.600 -0.048 0.000 1.049 111 K CA 1.345 57.575 56.287 -0.095 0.000 0.933 111 K CB -0.466 31.985 32.500 -0.081 0.000 0.717 111 K HN 0.308 nan 8.250 nan 0.000 0.442 112 A N 1.359 124.146 122.820 -0.056 0.000 1.908 112 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 112 A C 2.282 179.846 177.584 -0.034 0.000 1.181 112 A CA 1.345 53.368 52.037 -0.024 0.000 0.627 112 A CB -0.549 18.416 19.000 -0.058 0.000 0.818 112 A HN 0.218 nan 8.150 nan 0.000 0.445 113 I N -0.819 119.710 120.570 -0.068 0.000 2.233 113 I HA -0.228 3.942 4.170 -0.000 0.000 0.243 113 I C 2.450 178.569 176.117 0.003 0.000 1.093 113 I CA 1.054 62.320 61.300 -0.056 0.000 1.380 113 I CB -0.351 37.615 38.000 -0.057 0.000 1.067 113 I HN 0.246 nan 8.210 nan 0.000 0.413 114 M N -0.026 119.568 119.600 -0.010 0.000 2.296 114 M HA -0.106 4.374 4.480 -0.000 0.000 0.265 114 M C 2.347 178.670 176.300 0.037 0.000 1.064 114 M CA 1.409 56.712 55.300 0.006 0.000 1.109 114 M CB -1.130 31.458 32.600 -0.021 0.000 1.396 114 M HN 0.128 nan 8.290 nan 0.000 0.430 115 S N -1.015 114.719 115.700 0.057 0.000 2.425 115 S HA -0.066 4.404 4.470 -0.000 0.000 0.225 115 S C 1.692 176.361 174.600 0.114 0.000 1.024 115 S CA 0.577 58.822 58.200 0.075 0.000 0.951 115 S CB -0.201 63.042 63.200 0.072 0.000 0.796 115 S HN 0.457 nan 8.310 nan 0.000 0.498 116 H N 1.822 120.893 119.070 0.002 0.000 2.276 116 H HA 0.032 4.588 4.556 0.000 0.000 0.301 116 H C 2.050 177.387 175.328 0.015 0.000 1.073 116 H CA 1.605 57.658 56.048 0.008 0.000 1.311 116 H CB -0.334 29.431 29.762 0.006 0.000 1.379 116 H HN 0.194 nan 8.280 nan 0.000 0.494 117 I N 0.536 121.200 120.570 0.158 0.000 2.127 117 I HA -0.249 3.921 4.170 -0.000 0.000 0.241 117 I C 2.613 178.773 176.117 0.071 0.000 1.075 117 I CA 1.533 62.888 61.300 0.092 0.000 1.334 117 I CB -1.767 36.273 38.000 0.066 0.000 1.040 117 I HN 0.277 nan 8.210 nan 0.000 0.405 118 A N 0.088 122.948 122.820 0.066 0.000 1.933 118 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 118 A C 2.641 180.265 177.584 0.066 0.000 1.175 118 A CA 2.199 54.275 52.037 0.066 0.000 0.628 118 A CB -0.875 18.159 19.000 0.055 0.000 0.814 118 A HN 0.454 nan 8.150 nan 0.000 0.444 119 S N 0.171 115.898 115.700 0.045 0.000 2.344 119 S HA -0.181 4.289 4.470 -0.000 0.000 0.217 119 S C 1.418 176.035 174.600 0.029 0.000 1.033 119 S CA 1.670 59.885 58.200 0.025 0.000 1.017 119 S CB -0.590 62.597 63.200 -0.023 0.000 0.941 119 S HN 0.550 nan 8.310 nan 0.000 0.430 120 D N 0.487 120.893 120.400 0.010 0.000 2.403 120 D HA -0.027 4.613 4.640 -0.000 0.000 0.227 120 D C 1.284 177.606 176.300 0.037 0.000 0.995 120 D CA 0.548 54.555 54.000 0.011 0.000 0.928 120 D CB -0.181 40.623 40.800 0.006 0.000 0.887 120 D HN 0.430 nan 8.370 nan 0.000 0.529 121 M N -1.473 118.167 119.600 0.067 0.000 2.308 121 M HA 0.073 4.553 4.480 -0.000 0.000 0.269 121 M C 1.301 177.696 176.300 0.158 0.000 1.040 121 M CA 0.481 55.839 55.300 0.096 0.000 1.024 121 M CB 0.880 33.543 32.600 0.105 0.000 1.465 121 M HN -0.229 nan 8.290 nan 0.000 0.517 122 T N -1.543 113.106 114.554 0.158 0.000 2.964 122 T HA 0.073 4.423 4.350 -0.000 0.000 0.250 122 T C 1.545 176.372 174.700 0.212 0.000 0.982 122 T CA 0.876 63.138 62.100 0.269 0.000 0.959 122 T CB 0.099 69.082 68.868 0.192 0.000 1.141 122 T HN 0.488 nan 8.240 nan 0.000 0.494 123 S N 2.447 118.203 115.700 0.093 0.000 2.444 123 S HA -0.216 4.253 4.470 -0.000 0.000 0.244 123 S C 1.521 176.130 174.600 0.016 0.000 1.025 123 S CA 2.083 60.311 58.200 0.046 0.000 0.995 123 S CB -0.506 62.699 63.200 0.008 0.000 0.781 123 S HN 0.732 nan 8.310 nan 0.000 0.496 124 D N -0.664 119.706 120.400 -0.050 0.000 2.339 124 D HA 0.124 4.763 4.640 -0.000 0.000 0.217 124 D C 0.088 176.283 176.300 -0.174 0.000 1.050 124 D CA -0.403 53.517 54.000 -0.133 0.000 0.856 124 D CB -0.570 40.103 40.800 -0.211 0.000 0.922 124 D HN 0.478 nan 8.370 nan 0.000 0.518 125 F N 0.858 120.811 119.950 0.005 0.000 2.370 125 F HA 0.244 4.767 4.527 -0.006 0.000 0.319 125 F C 0.848 176.649 175.800 0.000 0.000 1.129 125 F CA -0.991 57.012 58.000 0.004 0.000 1.109 125 F CB 0.942 39.947 39.000 0.007 0.000 1.262 125 F HN -0.289 nan 8.300 nan 0.000 0.534 126 D N 0.255 120.819 120.400 0.274 0.000 2.317 126 D HA 0.101 4.741 4.640 -0.000 0.000 0.252 126 D C 0.946 177.310 176.300 0.106 0.000 1.174 126 D CA 0.250 54.331 54.000 0.135 0.000 0.866 126 D CB 1.107 41.969 40.800 0.104 0.000 1.127 126 D HN 0.484 nan 8.370 nan 0.000 0.467 127 S N 3.769 119.512 115.700 0.072 0.000 2.400 127 S HA -0.350 4.120 4.470 -0.000 0.000 0.234 127 S C 1.779 176.391 174.600 0.019 0.000 1.049 127 S CA 1.152 59.378 58.200 0.043 0.000 1.039 127 S CB -0.232 62.986 63.200 0.029 0.000 0.856 127 S HN 0.583 nan 8.310 nan 0.000 0.465 128 K N 1.141 121.553 120.400 0.020 0.000 2.147 128 K HA -0.124 4.196 4.320 -0.000 0.000 0.205 128 K C 2.235 178.828 176.600 -0.012 0.000 1.049 128 K CA 1.519 57.808 56.287 0.004 0.000 0.936 128 K CB -0.152 32.353 32.500 0.008 0.000 0.722 128 K HN 0.625 nan 8.250 nan 0.000 0.446 129 E N 0.484 120.683 120.200 -0.003 0.000 2.028 129 E HA -0.180 4.169 4.350 -0.000 0.000 0.191 129 E C 2.028 178.553 176.600 -0.126 0.000 0.988 129 E CA 1.129 57.497 56.400 -0.054 0.000 0.799 129 E CB -0.032 29.657 29.700 -0.018 0.000 0.755 129 E HN 0.223 nan 8.360 nan 0.000 0.447 130 I N 1.667 122.165 120.570 -0.119 0.000 2.163 130 I HA -0.259 3.910 4.170 -0.000 0.000 0.243 130 I C 2.156 178.225 176.117 -0.081 0.000 1.085 130 I CA 1.578 62.800 61.300 -0.130 0.000 1.347 130 I CB -1.266 36.698 38.000 -0.061 0.000 1.044 130 I HN 0.167 nan 8.210 nan 0.000 0.408 131 E N 0.645 120.816 120.200 -0.047 0.000 2.118 131 E HA -0.277 4.073 4.350 -0.000 0.000 0.195 131 E C 2.117 178.690 176.600 -0.045 0.000 0.992 131 E CA 1.421 57.799 56.400 -0.036 0.000 0.804 131 E CB -0.098 29.589 29.700 -0.022 0.000 0.741 131 E HN 0.293 nan 8.360 nan 0.000 0.458 132 K N 0.969 121.336 120.400 -0.054 0.000 2.057 132 K HA -0.104 4.216 4.320 -0.000 0.000 0.206 132 K C 1.896 178.454 176.600 -0.070 0.000 1.050 132 K CA 0.887 57.140 56.287 -0.057 0.000 0.935 132 K CB -0.371 32.095 32.500 -0.057 0.000 0.715 132 K HN -0.058 nan 8.250 nan 0.000 0.439 133 V N 1.268 121.125 119.914 -0.095 0.000 2.255 133 V HA -0.269 3.851 4.120 -0.000 0.000 0.247 133 V C 2.631 178.682 176.094 -0.072 0.000 1.051 133 V CA 2.365 64.601 62.300 -0.107 0.000 1.018 133 V CB -0.565 31.165 31.823 -0.155 0.000 0.641 133 V HN 0.461 nan 8.190 nan 0.000 0.445 134 R N -0.302 120.164 120.500 -0.056 0.000 2.091 134 R HA -0.223 4.116 4.340 -0.000 0.000 0.238 134 R C 2.339 178.624 176.300 -0.025 0.000 1.136 134 R CA 1.936 58.018 56.100 -0.030 0.000 0.959 134 R CB -0.288 30.000 30.300 -0.021 0.000 0.856 134 R HN 0.596 nan 8.270 nan 0.000 0.437 135 Q N -0.402 119.378 119.800 -0.033 0.000 2.181 135 Q HA -0.128 4.212 4.340 -0.000 0.000 0.205 135 Q C 2.014 177.995 176.000 -0.032 0.000 0.980 135 Q CA 1.672 57.456 55.803 -0.033 0.000 0.862 135 Q CB 0.182 28.897 28.738 -0.038 0.000 0.905 135 Q HN 0.253 nan 8.270 nan 0.000 0.429 136 V N 0.355 120.246 119.914 -0.038 0.000 2.649 136 V HA -0.156 3.963 4.120 -0.000 0.000 0.248 136 V C 1.902 177.983 176.094 -0.021 0.000 1.054 136 V CA 1.138 63.415 62.300 -0.038 0.000 1.073 136 V CB -0.226 31.562 31.823 -0.059 0.000 0.699 136 V HN 0.339 nan 8.190 nan 0.000 0.463 137 L N -0.531 120.682 121.223 -0.016 0.000 2.313 137 L HA -0.014 4.326 4.340 -0.000 0.000 0.214 137 L C 2.423 179.309 176.870 0.026 0.000 1.119 137 L CA 1.000 55.843 54.840 0.005 0.000 0.809 137 L CB -0.423 41.641 42.059 0.009 0.000 0.933 137 L HN 0.369 nan 8.230 nan 0.000 0.449 138 E N 0.491 120.703 120.200 0.020 0.000 2.072 138 E HA -0.194 4.155 4.350 -0.000 0.000 0.190 138 E C 2.241 178.882 176.600 0.069 0.000 0.982 138 E CA 0.967 57.390 56.400 0.038 0.000 0.803 138 E CB 0.066 29.774 29.700 0.014 0.000 0.755 138 E HN 0.444 nan 8.360 nan 0.000 0.453 139 I N 1.051 121.644 120.570 0.038 0.000 2.394 139 I HA -0.235 3.935 4.170 -0.000 0.000 0.251 139 I C 2.040 178.234 176.117 0.128 0.000 1.136 139 I CA 0.971 62.309 61.300 0.065 0.000 1.425 139 I CB 0.110 38.115 38.000 0.008 0.000 1.079 139 I HN 0.095 nan 8.210 nan 0.000 0.425 140 I N 0.661 121.277 120.570 0.078 0.000 2.286 140 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 140 I C 2.191 178.360 176.117 0.086 0.000 1.104 140 I CA 1.393 62.736 61.300 0.071 0.000 1.397 140 I CB -0.500 37.520 38.000 0.034 0.000 1.072 140 I HN 0.263 nan 8.210 nan 0.000 0.417 141 D N 0.459 120.911 120.400 0.087 0.000 2.123 141 D HA -0.285 4.354 4.640 -0.000 0.000 0.196 141 D C 2.094 178.455 176.300 0.102 0.000 0.992 141 D CA 1.515 55.563 54.000 0.080 0.000 0.833 141 D CB -0.221 40.624 40.800 0.076 0.000 0.954 141 D HN 0.354 nan 8.370 nan 0.000 0.455 142 Y N 1.195 121.507 120.300 0.020 0.000 2.128 142 Y HA -0.175 4.376 4.550 0.001 0.000 0.284 142 Y C 2.376 178.298 175.900 0.036 0.000 1.154 142 Y CA 2.049 60.162 58.100 0.022 0.000 1.149 142 Y CB -0.132 38.337 38.460 0.015 0.000 0.976 142 Y HN -0.099 nan 8.280 nan 0.000 0.505 143 R N -0.244 120.335 120.500 0.132 0.000 2.115 143 R HA -0.076 4.264 4.340 -0.000 0.000 0.226 143 R C 2.310 178.640 176.300 0.050 0.000 1.100 143 R CA 1.485 57.626 56.100 0.069 0.000 0.980 143 R CB -0.322 30.067 30.300 0.147 0.000 0.875 143 R HN 0.410 nan 8.270 nan 0.000 0.445 144 I N 1.132 121.729 120.570 0.044 0.000 2.090 144 I HA -0.347 3.822 4.170 -0.000 0.000 0.236 144 I C 2.394 178.530 176.117 0.032 0.000 1.064 144 I CA 1.566 62.888 61.300 0.037 0.000 1.324 144 I CB -0.299 37.711 38.000 0.016 0.000 1.044 144 I HN 0.233 nan 8.210 nan 0.000 0.399 145 Q N 0.418 120.205 119.800 -0.022 0.000 2.047 145 Q HA -0.291 4.049 4.340 -0.000 0.000 0.211 145 Q C 2.316 178.278 176.000 -0.062 0.000 1.005 145 Q CA 2.703 58.477 55.803 -0.048 0.000 0.866 145 Q CB -0.425 28.259 28.738 -0.091 0.000 0.938 145 Q HN 0.637 nan 8.270 nan 0.000 0.414 146 S N -0.426 115.186 115.700 -0.148 0.000 2.400 146 S HA -0.229 4.241 4.470 -0.000 0.000 0.232 146 S C 1.831 176.406 174.600 -0.042 0.000 1.025 146 S CA 1.208 59.322 58.200 -0.144 0.000 0.993 146 S CB -0.621 62.432 63.200 -0.245 0.000 0.808 146 S HN 0.408 nan 8.310 nan 0.000 0.478 147 Y N 3.111 123.361 120.300 -0.084 0.000 2.163 147 Y HA -0.080 4.469 4.550 -0.001 0.000 0.288 147 Y C 2.767 178.643 175.900 -0.039 0.000 1.136 147 Y CA 1.638 59.709 58.100 -0.048 0.000 1.147 147 Y CB -1.089 37.352 38.460 -0.032 0.000 0.987 147 Y HN 0.309 nan 8.280 nan 0.000 0.509 148 T N -0.407 114.270 114.554 0.206 0.000 2.665 148 T HA -0.270 4.080 4.350 -0.000 0.000 0.268 148 T C 2.169 176.907 174.700 0.063 0.000 1.035 148 T CA 2.025 64.195 62.100 0.116 0.000 1.151 148 T CB -0.831 68.068 68.868 0.052 0.000 0.862 148 T HN 0.576 nan 8.240 nan 0.000 0.438 149 S N 1.923 117.634 115.700 0.019 0.000 2.374 149 S HA -0.191 4.279 4.470 -0.000 0.000 0.227 149 S C 1.875 176.466 174.600 -0.016 0.000 1.037 149 S CA 1.426 59.620 58.200 -0.010 0.000 1.024 149 S CB -0.476 62.700 63.200 -0.038 0.000 0.861 149 S HN 0.545 nan 8.310 nan 0.000 0.456 150 K N 0.689 121.068 120.400 -0.034 0.000 2.525 150 K HA 0.128 4.448 4.320 -0.000 0.000 0.192 150 K C -0.200 176.397 176.600 -0.004 0.000 1.029 150 K CA 0.101 56.352 56.287 -0.060 0.000 1.029 150 K CB -0.420 31.979 32.500 -0.169 0.000 0.814 150 K HN 0.319 nan 8.250 nan 0.000 0.503 151 L N 0.000 121.252 121.223 0.048 0.000 2.949 151 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 151 L CA 0.000 54.884 54.840 0.074 0.000 0.813 151 L CB 0.000 42.082 42.059 0.039 0.000 0.961 151 L HN 0.000 nan 8.230 nan 0.000 0.502