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 2xig_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKRLETLESI LERLRMSIKK NGLKNSKQRE EVVSVLYRSG THLSPEEITH DATA SEQUENCE SIRQKDKNTS ISSVYRILNF LEKENFISVL ETSKSGRRYE IAAKEHHDHI DATA SEQUENCE ICLHCGKIIE FADPEIENRQ NEVVKKYQAK LISHDMKMFV WCKECQESES VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.237 176.300 -0.105 0.000 1.140 1 M CA 0.000 55.234 55.300 -0.110 0.000 0.988 1 M CB 0.000 32.553 32.600 -0.079 0.000 1.302 2 K N 1.219 121.560 120.400 -0.098 0.000 2.316 2 K HA 0.826 5.150 4.320 0.008 0.000 0.289 2 K C -0.123 176.416 176.600 -0.102 0.000 1.070 2 K CA -0.255 55.987 56.287 -0.075 0.000 0.928 2 K CB 0.637 33.105 32.500 -0.053 0.000 1.039 2 K HN 0.310 nan 8.250 nan 0.000 0.480 3 R N 2.596 123.047 120.500 -0.083 0.000 2.670 3 R HA 0.427 4.771 4.340 0.008 0.000 0.289 3 R C 0.657 176.962 176.300 0.009 0.000 0.965 3 R CA -0.914 55.134 56.100 -0.086 0.000 0.899 3 R CB 1.432 31.626 30.300 -0.177 0.000 1.173 3 R HN 0.634 nan 8.270 nan 0.000 0.456 4 L N 0.265 121.504 121.223 0.027 0.000 2.478 4 L HA 0.111 4.456 4.340 0.008 0.000 0.223 4 L C 0.629 177.542 176.870 0.073 0.000 1.140 4 L CA 1.083 55.950 54.840 0.045 0.000 0.842 4 L CB 0.023 42.105 42.059 0.039 0.000 0.953 4 L HN 0.596 nan 8.230 nan 0.000 0.452 5 E N -0.431 119.843 120.200 0.124 0.000 2.375 5 E HA 0.163 4.518 4.350 0.008 0.000 0.280 5 E C -0.614 176.119 176.600 0.222 0.000 0.972 5 E CA -0.533 55.952 56.400 0.142 0.000 0.782 5 E CB 1.611 31.388 29.700 0.130 0.000 1.229 5 E HN 0.016 nan 8.360 nan 0.000 0.439 6 T N 0.926 115.557 114.554 0.129 0.000 2.900 6 T HA 0.049 4.404 4.350 0.008 0.000 0.307 6 T C 1.286 175.922 174.700 -0.106 0.000 1.065 6 T CA -0.556 61.585 62.100 0.069 0.000 1.105 6 T CB 0.768 69.642 68.868 0.010 0.000 0.979 6 T HN 0.473 nan 8.240 nan 0.000 0.544 7 L N 1.481 122.388 121.223 -0.527 0.000 2.042 7 L HA -0.033 4.312 4.340 0.008 0.000 0.210 7 L C 2.409 179.096 176.870 -0.306 0.000 1.076 7 L CA 1.924 56.284 54.840 -0.801 0.000 0.749 7 L CB -1.290 40.153 42.059 -1.028 0.000 0.893 7 L HN 0.841 nan 8.230 nan 0.000 0.432 8 E N -0.820 119.263 120.200 -0.196 0.000 2.085 8 E HA -0.212 4.142 4.350 0.008 0.000 0.194 8 E C 2.422 178.990 176.600 -0.054 0.000 0.994 8 E CA 1.468 57.806 56.400 -0.104 0.000 0.801 8 E CB -0.552 29.107 29.700 -0.069 0.000 0.743 8 E HN 0.547 nan 8.360 nan 0.000 0.453 9 S N -0.195 115.487 115.700 -0.030 0.000 2.368 9 S HA -0.141 4.334 4.470 0.008 0.000 0.225 9 S C 1.909 176.539 174.600 0.050 0.000 1.030 9 S CA 1.031 59.240 58.200 0.016 0.000 0.999 9 S CB -0.266 62.953 63.200 0.032 0.000 0.844 9 S HN 0.214 nan 8.310 nan 0.000 0.459 10 I N 1.147 121.747 120.570 0.050 0.000 2.202 10 I HA -0.159 4.016 4.170 0.008 0.000 0.242 10 I C 2.221 178.387 176.117 0.083 0.000 1.091 10 I CA 1.109 62.490 61.300 0.136 0.000 1.368 10 I CB -0.400 37.689 38.000 0.149 0.000 1.058 10 I HN 0.301 nan 8.210 nan 0.000 0.410 11 L N 0.382 121.591 121.223 -0.023 0.000 2.131 11 L HA -0.208 4.136 4.340 0.008 0.000 0.210 11 L C 2.563 179.412 176.870 -0.034 0.000 1.092 11 L CA 1.145 55.944 54.840 -0.067 0.000 0.759 11 L CB -0.492 41.515 42.059 -0.087 0.000 0.903 11 L HN 0.267 nan 8.230 nan 0.000 0.435 12 E N 0.669 120.871 120.200 0.004 0.000 2.072 12 E HA -0.164 4.191 4.350 0.008 0.000 0.190 12 E C 2.256 178.896 176.600 0.066 0.000 0.982 12 E CA 1.141 57.553 56.400 0.021 0.000 0.803 12 E CB 0.030 29.741 29.700 0.020 0.000 0.755 12 E HN 0.206 nan 8.360 nan 0.000 0.453 13 R N -0.143 120.433 120.500 0.126 0.000 2.105 13 R HA -0.144 4.201 4.340 0.008 0.000 0.239 13 R C 2.352 178.832 176.300 0.300 0.000 1.135 13 R CA 1.297 57.537 56.100 0.233 0.000 0.967 13 R CB -0.557 29.935 30.300 0.321 0.000 0.861 13 R HN 0.248 nan 8.270 nan 0.000 0.442 14 L N 1.217 122.498 121.223 0.096 0.000 2.017 14 L HA -0.159 4.185 4.340 0.008 0.000 0.208 14 L C 2.445 179.293 176.870 -0.037 0.000 1.073 14 L CA 1.738 56.446 54.840 -0.220 0.000 0.745 14 L CB -0.517 41.260 42.059 -0.471 0.000 0.894 14 L HN -0.001 nan 8.230 nan 0.000 0.432 15 R N -1.172 119.313 120.500 -0.025 0.000 2.091 15 R HA -0.189 4.156 4.340 0.008 0.000 0.238 15 R C 2.117 178.436 176.300 0.032 0.000 1.136 15 R CA 1.930 58.023 56.100 -0.011 0.000 0.959 15 R CB -0.161 30.131 30.300 -0.014 0.000 0.856 15 R HN 0.350 nan 8.270 nan 0.000 0.437 16 M N -0.294 119.346 119.600 0.067 0.000 2.175 16 M HA -0.104 4.380 4.480 0.008 0.000 0.264 16 M C 2.400 178.770 176.300 0.116 0.000 1.063 16 M CA 1.342 56.690 55.300 0.081 0.000 1.119 16 M CB -0.931 31.720 32.600 0.085 0.000 1.377 16 M HN 0.148 nan 8.290 nan 0.000 0.415 17 S N 0.505 116.316 115.700 0.186 0.000 2.406 17 S HA -0.036 4.438 4.470 0.008 0.000 0.228 17 S C 1.845 176.592 174.600 0.246 0.000 1.020 17 S CA 0.543 58.901 58.200 0.263 0.000 0.965 17 S CB 0.072 63.547 63.200 0.459 0.000 0.798 17 S HN 0.231 nan 8.310 nan 0.000 0.488 18 I N 1.985 122.641 120.570 0.144 0.000 2.202 18 I HA -0.083 4.092 4.170 0.008 0.000 0.242 18 I C 2.426 178.554 176.117 0.018 0.000 1.091 18 I CA 1.435 62.749 61.300 0.022 0.000 1.368 18 I CB -1.242 36.712 38.000 -0.077 0.000 1.058 18 I HN 0.382 nan 8.210 nan 0.000 0.410 19 K N 1.369 121.785 120.400 0.027 0.000 2.057 19 K HA -0.239 4.086 4.320 0.008 0.000 0.207 19 K C 2.222 178.845 176.600 0.038 0.000 1.049 19 K CA 1.649 57.949 56.287 0.021 0.000 0.931 19 K CB -0.080 32.432 32.500 0.019 0.000 0.714 19 K HN 0.095 nan 8.250 nan 0.000 0.440 20 K N 0.408 120.846 120.400 0.064 0.000 2.103 20 K HA -0.162 4.163 4.320 0.008 0.000 0.207 20 K C 0.964 177.609 176.600 0.076 0.000 1.048 20 K CA 2.025 58.353 56.287 0.070 0.000 0.930 20 K CB -0.052 32.500 32.500 0.086 0.000 0.716 20 K HN 0.170 nan 8.250 nan 0.000 0.444 21 N N -0.671 118.091 118.700 0.103 0.000 2.383 21 N HA 0.093 4.837 4.740 0.008 0.000 0.192 21 N C 0.154 175.697 175.510 0.055 0.000 1.141 21 N CA 0.697 53.813 53.050 0.110 0.000 0.851 21 N CB 0.976 39.593 38.487 0.217 0.000 0.976 21 N HN 0.439 nan 8.380 nan 0.000 0.465 22 G N 0.113 108.930 108.800 0.029 0.000 2.160 22 G HA2 -0.278 3.687 3.960 0.008 0.000 0.251 22 G HA3 -0.278 3.687 3.960 0.008 0.000 0.251 22 G C -0.019 174.868 174.900 -0.020 0.000 1.008 22 G CA 0.203 45.306 45.100 0.006 0.000 0.724 22 G HN 0.232 nan 8.290 nan 0.000 0.514 23 L N -0.957 120.238 121.223 -0.046 0.000 2.440 23 L HA 0.819 5.164 4.340 0.008 0.000 0.262 23 L C 0.902 177.718 176.870 -0.091 0.000 1.072 23 L CA -0.472 54.309 54.840 -0.098 0.000 0.798 23 L CB 0.890 42.826 42.059 -0.204 0.000 1.307 23 L HN 0.244 nan 8.230 nan 0.000 0.475 24 K N 0.622 120.958 120.400 -0.107 0.000 2.206 24 K HA 0.366 4.691 4.320 0.008 0.000 0.264 24 K C -0.425 176.112 176.600 -0.105 0.000 0.967 24 K CA -0.783 55.453 56.287 -0.086 0.000 0.844 24 K CB 0.446 32.904 32.500 -0.070 0.000 1.099 24 K HN 0.573 nan 8.250 nan 0.000 0.441 25 N N 1.346 119.995 118.700 -0.085 0.000 2.353 25 N HA 0.059 4.803 4.740 0.008 0.000 0.248 25 N C -0.003 175.456 175.510 -0.087 0.000 1.240 25 N CA 0.740 53.737 53.050 -0.089 0.000 0.862 25 N CB 0.929 39.376 38.487 -0.065 0.000 1.086 25 N HN 0.850 nan 8.380 nan 0.000 0.453 26 S N -1.058 114.585 115.700 -0.094 0.000 2.548 26 S HA 0.271 4.746 4.470 0.008 0.000 0.276 26 S C 0.654 175.209 174.600 -0.074 0.000 1.129 26 S CA -0.854 57.298 58.200 -0.080 0.000 0.931 26 S CB 2.025 65.173 63.200 -0.086 0.000 1.068 26 S HN 0.274 nan 8.310 nan 0.000 0.480 27 K N 1.755 122.120 120.400 -0.059 0.000 2.147 27 K HA -0.090 4.235 4.320 0.008 0.000 0.205 27 K C 2.220 178.788 176.600 -0.054 0.000 1.049 27 K CA 1.841 58.097 56.287 -0.053 0.000 0.936 27 K CB -0.863 31.612 32.500 -0.041 0.000 0.722 27 K HN 0.833 nan 8.250 nan 0.000 0.446 28 Q N 0.378 120.147 119.800 -0.053 0.000 2.084 28 Q HA -0.187 4.158 4.340 0.008 0.000 0.202 28 Q C 2.416 178.379 176.000 -0.061 0.000 0.978 28 Q CA 1.812 57.585 55.803 -0.050 0.000 0.844 28 Q CB -0.155 28.555 28.738 -0.046 0.000 0.898 28 Q HN 0.409 nan 8.270 nan 0.000 0.426 29 R N 0.165 120.619 120.500 -0.077 0.000 2.081 29 R HA -0.161 4.183 4.340 0.008 0.000 0.235 29 R C 1.823 178.069 176.300 -0.090 0.000 1.131 29 R CA 1.814 57.860 56.100 -0.090 0.000 0.960 29 R CB -0.038 30.187 30.300 -0.125 0.000 0.856 29 R HN 0.398 nan 8.270 nan 0.000 0.436 30 E N -0.102 120.044 120.200 -0.090 0.000 2.106 30 E HA -0.215 4.140 4.350 0.008 0.000 0.192 30 E C 1.814 178.377 176.600 -0.062 0.000 0.984 30 E CA 1.118 57.466 56.400 -0.087 0.000 0.806 30 E CB 0.006 29.657 29.700 -0.082 0.000 0.750 30 E HN 0.290 nan 8.360 nan 0.000 0.458 31 E N 0.736 120.905 120.200 -0.051 0.000 2.106 31 E HA -0.131 4.224 4.350 0.008 0.000 0.192 31 E C 1.982 178.566 176.600 -0.026 0.000 0.984 31 E CA 0.641 57.021 56.400 -0.034 0.000 0.806 31 E CB -0.061 29.622 29.700 -0.029 0.000 0.750 31 E HN 0.017 nan 8.360 nan 0.000 0.458 32 V N -0.305 119.586 119.914 -0.038 0.000 2.295 32 V HA -0.253 3.872 4.120 0.008 0.000 0.246 32 V C 2.364 178.450 176.094 -0.014 0.000 1.049 32 V CA 1.623 63.900 62.300 -0.038 0.000 1.024 32 V CB -0.463 31.322 31.823 -0.064 0.000 0.648 32 V HN 0.172 nan 8.190 nan 0.000 0.447 33 V N -0.154 119.750 119.914 -0.017 0.000 2.343 33 V HA -0.243 3.881 4.120 0.008 0.000 0.247 33 V C 2.537 178.667 176.094 0.059 0.000 1.051 33 V CA 2.393 64.705 62.300 0.019 0.000 1.036 33 V CB -0.676 31.131 31.823 -0.028 0.000 0.654 33 V HN 0.566 nan 8.190 nan 0.000 0.451 34 S N -0.300 115.413 115.700 0.020 0.000 2.368 34 S HA -0.147 4.327 4.470 0.008 0.000 0.224 34 S C 2.039 176.688 174.600 0.083 0.000 1.029 34 S CA 1.352 59.574 58.200 0.038 0.000 0.988 34 S CB -0.197 62.996 63.200 -0.012 0.000 0.838 34 S HN 0.367 nan 8.310 nan 0.000 0.462 35 V N 2.282 122.225 119.914 0.049 0.000 2.287 35 V HA -0.199 3.925 4.120 0.008 0.000 0.248 35 V C 2.197 178.330 176.094 0.065 0.000 1.053 35 V CA 1.676 64.005 62.300 0.049 0.000 1.027 35 V CB -0.700 31.139 31.823 0.026 0.000 0.646 35 V HN 0.417 nan 8.190 nan 0.000 0.447 36 L N -1.722 119.544 121.223 0.071 0.000 2.056 36 L HA -0.196 4.148 4.340 0.008 0.000 0.207 36 L C 2.448 179.367 176.870 0.082 0.000 1.078 36 L CA 1.909 56.790 54.840 0.069 0.000 0.749 36 L CB -0.671 41.434 42.059 0.077 0.000 0.901 36 L HN 0.369 nan 8.230 nan 0.000 0.433 37 Y N 0.941 121.247 120.300 0.010 0.000 2.165 37 Y HA -0.278 4.275 4.550 0.005 0.000 0.286 37 Y C 2.701 178.600 175.900 -0.001 0.000 1.155 37 Y CA 1.640 59.745 58.100 0.010 0.000 1.164 37 Y CB -0.039 38.430 38.460 0.015 0.000 0.978 37 Y HN -0.006 nan 8.280 nan 0.000 0.513 38 R N -0.429 120.183 120.500 0.187 0.000 2.236 38 R HA -0.011 4.333 4.340 0.008 0.000 0.208 38 R C 0.974 177.282 176.300 0.014 0.000 1.036 38 R CA 0.582 56.748 56.100 0.110 0.000 1.001 38 R CB -0.124 30.243 30.300 0.111 0.000 0.896 38 R HN 0.086 nan 8.270 nan 0.000 0.464 39 S N -0.557 115.139 115.700 -0.007 0.000 2.545 39 S HA 0.232 4.707 4.470 0.008 0.000 0.275 39 S C 1.009 175.565 174.600 -0.072 0.000 1.299 39 S CA -0.584 57.601 58.200 -0.026 0.000 1.048 39 S CB 1.567 64.760 63.200 -0.012 0.000 0.938 39 S HN 0.339 nan 8.310 nan 0.000 0.496 40 G N 2.737 111.504 108.800 -0.056 0.000 3.141 40 G HA2 0.252 4.217 3.960 0.008 0.000 0.218 40 G HA3 0.252 4.217 3.960 0.008 0.000 0.218 40 G C 0.491 175.350 174.900 -0.068 0.000 1.170 40 G CA 0.196 45.253 45.100 -0.072 0.000 0.769 40 G HN 0.691 nan 8.290 nan 0.000 0.546 41 T N -0.988 113.531 114.554 -0.058 0.000 2.633 41 T HA 0.547 4.902 4.350 0.008 0.000 0.262 41 T C -1.372 173.274 174.700 -0.090 0.000 0.920 41 T CA -0.620 61.482 62.100 0.002 0.000 1.062 41 T CB 1.094 70.006 68.868 0.074 0.000 1.390 41 T HN 0.097 nan 8.240 nan 0.000 0.549 42 H N 0.331 119.422 119.070 0.034 0.000 2.481 42 H HA 0.641 5.202 4.556 0.009 0.000 0.333 42 H C -0.658 174.701 175.328 0.051 0.000 1.066 42 H CA -0.452 55.621 56.048 0.042 0.000 1.209 42 H CB 0.841 30.612 29.762 0.015 0.000 1.445 42 H HN 0.279 nan 8.280 nan 0.000 0.488 43 L N 2.129 123.455 121.223 0.172 0.000 2.325 43 L HA 0.426 4.771 4.340 0.008 0.000 0.278 43 L C 0.319 177.295 176.870 0.177 0.000 1.023 43 L CA -0.955 53.970 54.840 0.142 0.000 0.811 43 L CB 1.705 43.825 42.059 0.102 0.000 1.249 43 L HN 0.683 nan 8.230 nan 0.000 0.431 44 S N 1.440 117.223 115.700 0.139 0.000 2.617 44 S HA 0.330 4.805 4.470 0.008 0.000 0.269 44 S C -2.017 172.634 174.600 0.085 0.000 1.292 44 S CA -1.137 57.148 58.200 0.141 0.000 1.010 44 S CB 1.261 64.529 63.200 0.113 0.000 0.944 44 S HN 0.394 nan 8.310 nan 0.000 0.536 45 P HA -0.122 nan 4.420 nan 0.000 0.216 45 P C 1.141 178.411 177.300 -0.050 0.000 1.150 45 P CA 1.384 64.386 63.100 -0.164 0.000 0.843 45 P CB 0.001 31.418 31.700 -0.472 0.000 0.787 46 E N -0.222 119.996 120.200 0.030 0.000 2.058 46 E HA -0.212 4.143 4.350 0.008 0.000 0.194 46 E C 1.999 178.617 176.600 0.030 0.000 0.997 46 E CA 1.163 57.567 56.400 0.008 0.000 0.801 46 E CB -0.409 29.327 29.700 0.060 0.000 0.746 46 E HN 0.435 nan 8.360 nan 0.000 0.450 47 E N 0.455 120.734 120.200 0.132 0.000 2.106 47 E HA -0.167 4.187 4.350 0.008 0.000 0.192 47 E C 2.164 178.838 176.600 0.123 0.000 0.984 47 E CA 0.777 57.295 56.400 0.197 0.000 0.806 47 E CB -0.102 29.680 29.700 0.137 0.000 0.750 47 E HN 0.284 nan 8.360 nan 0.000 0.458 48 I N 1.067 121.665 120.570 0.047 0.000 2.286 48 I HA -0.257 3.917 4.170 0.008 0.000 0.248 48 I C 2.371 178.488 176.117 0.000 0.000 1.115 48 I CA 1.136 62.441 61.300 0.009 0.000 1.392 48 I CB -0.330 37.639 38.000 -0.053 0.000 1.065 48 I HN 0.093 nan 8.210 nan 0.000 0.418 49 T N -0.890 113.645 114.554 -0.031 0.000 2.777 49 T HA -0.181 4.174 4.350 0.008 0.000 0.266 49 T C 1.894 176.575 174.700 -0.032 0.000 1.040 49 T CA 1.186 63.252 62.100 -0.057 0.000 1.141 49 T CB -0.387 68.419 68.868 -0.102 0.000 0.868 49 T HN 0.321 nan 8.240 nan 0.000 0.444 50 H N 1.366 120.442 119.070 0.011 0.000 2.289 50 H HA -0.060 4.501 4.556 0.007 0.000 0.296 50 H C 2.733 178.065 175.328 0.007 0.000 1.091 50 H CA 1.798 57.853 56.048 0.011 0.000 1.274 50 H CB -0.559 29.212 29.762 0.015 0.000 1.364 50 H HN 0.299 nan 8.280 nan 0.000 0.490 51 S N 0.424 116.207 115.700 0.138 0.000 2.356 51 S HA -0.097 4.378 4.470 0.008 0.000 0.223 51 S C 2.476 177.102 174.600 0.044 0.000 1.032 51 S CA 0.998 59.242 58.200 0.073 0.000 1.005 51 S CB -0.263 62.969 63.200 0.053 0.000 0.867 51 S HN 0.283 nan 8.310 nan 0.000 0.449 52 I N 1.188 121.774 120.570 0.028 0.000 2.286 52 I HA -0.160 4.014 4.170 0.008 0.000 0.248 52 I C 2.418 178.542 176.117 0.011 0.000 1.115 52 I CA 1.109 62.414 61.300 0.008 0.000 1.392 52 I CB -0.265 37.730 38.000 -0.009 0.000 1.065 52 I HN 0.165 nan 8.210 nan 0.000 0.418 53 R N 0.412 120.924 120.500 0.021 0.000 2.328 53 R HA -0.116 4.228 4.340 0.008 0.000 0.207 53 R C 1.970 178.288 176.300 0.029 0.000 1.056 53 R CA 0.549 56.661 56.100 0.022 0.000 1.016 53 R CB -0.122 30.194 30.300 0.026 0.000 0.872 53 R HN 0.528 nan 8.270 nan 0.000 0.471 54 Q N -0.034 119.786 119.800 0.033 0.000 2.297 54 Q HA -0.094 4.251 4.340 0.008 0.000 0.204 54 Q C 2.238 178.247 176.000 0.015 0.000 0.962 54 Q CA 1.639 57.458 55.803 0.027 0.000 0.879 54 Q CB 0.231 28.986 28.738 0.028 0.000 0.947 54 Q HN 0.331 nan 8.270 nan 0.000 0.462 55 K N 0.266 120.672 120.400 0.011 0.000 2.306 55 K HA 0.018 4.342 4.320 0.008 0.000 0.200 55 K C 0.316 176.917 176.600 0.001 0.000 1.083 55 K CA 0.917 57.206 56.287 0.004 0.000 0.959 55 K CB 0.484 32.983 32.500 -0.000 0.000 0.994 55 K HN 0.015 nan 8.250 nan 0.000 0.492 56 D N 0.243 120.643 120.400 0.000 0.000 2.438 56 D HA 0.342 4.986 4.640 0.008 0.000 0.257 56 D C 0.115 176.415 176.300 0.000 0.000 1.148 56 D CA -0.343 53.656 54.000 -0.003 0.000 0.902 56 D CB 1.453 42.248 40.800 -0.008 0.000 1.062 56 D HN 0.027 nan 8.370 nan 0.000 0.518 57 K N 1.095 121.497 120.400 0.003 0.000 2.147 57 K HA 0.011 4.335 4.320 0.008 0.000 0.205 57 K C 1.033 177.634 176.600 0.002 0.000 1.049 57 K CA 0.836 57.127 56.287 0.007 0.000 0.936 57 K CB 0.072 32.578 32.500 0.009 0.000 0.722 57 K HN 0.275 nan 8.250 nan 0.000 0.446 58 N N 0.513 119.212 118.700 -0.002 0.000 2.313 58 N HA 0.000 4.745 4.740 0.008 0.000 0.207 58 N C -0.590 174.915 175.510 -0.008 0.000 1.141 58 N CA 0.229 53.276 53.050 -0.005 0.000 0.830 58 N CB 0.214 38.698 38.487 -0.005 0.000 1.008 58 N HN 0.051 nan 8.380 nan 0.000 0.481 59 T N 0.495 115.043 114.554 -0.009 0.000 2.916 59 T HA 0.063 4.417 4.350 0.008 0.000 0.303 59 T C 0.652 175.344 174.700 -0.013 0.000 1.025 59 T CA 0.087 62.179 62.100 -0.012 0.000 1.142 59 T CB 1.095 69.954 68.868 -0.015 0.000 0.947 59 T HN 0.038 nan 8.240 nan 0.000 0.544 60 S N 2.352 118.047 115.700 -0.008 0.000 2.578 60 S HA 0.340 4.815 4.470 0.008 0.000 0.283 60 S C 1.277 175.884 174.600 0.012 0.000 1.195 60 S CA -0.960 57.239 58.200 -0.003 0.000 1.050 60 S CB 0.451 63.650 63.200 -0.002 0.000 1.012 60 S HN 0.719 nan 8.310 nan 0.000 0.511 61 I N 4.066 124.650 120.570 0.023 0.000 2.493 61 I HA -0.122 4.053 4.170 0.008 0.000 0.254 61 I C 2.275 178.485 176.117 0.154 0.000 1.160 61 I CA 1.614 62.962 61.300 0.080 0.000 1.445 61 I CB -0.274 37.782 38.000 0.092 0.000 1.086 61 I HN 0.896 nan 8.210 nan 0.000 0.433 62 S N 0.168 115.912 115.700 0.073 0.000 2.383 62 S HA -0.220 4.254 4.470 0.008 0.000 0.229 62 S C 2.139 176.791 174.600 0.086 0.000 1.030 62 S CA 1.414 59.652 58.200 0.063 0.000 1.002 62 S CB -0.971 62.231 63.200 0.003 0.000 0.829 62 S HN 0.660 nan 8.310 nan 0.000 0.467 63 S N 1.443 117.173 115.700 0.050 0.000 2.387 63 S HA 0.000 4.475 4.470 0.008 0.000 0.226 63 S C 1.834 176.450 174.600 0.027 0.000 1.026 63 S CA 0.885 59.101 58.200 0.027 0.000 0.972 63 S CB -0.933 62.267 63.200 0.000 0.000 0.814 63 S HN 0.374 nan 8.310 nan 0.000 0.477 64 V N 0.636 120.569 119.914 0.032 0.000 2.358 64 V HA -0.119 4.006 4.120 0.008 0.000 0.246 64 V C 2.274 178.334 176.094 -0.057 0.000 1.047 64 V CA 1.782 64.064 62.300 -0.030 0.000 1.035 64 V CB -1.067 30.720 31.823 -0.060 0.000 0.658 64 V HN 0.476 nan 8.190 nan 0.000 0.452 65 Y N 0.414 120.683 120.300 -0.051 0.000 2.128 65 Y HA -0.273 4.282 4.550 0.009 0.000 0.284 65 Y C 2.811 178.701 175.900 -0.017 0.000 1.154 65 Y CA 2.373 60.450 58.100 -0.037 0.000 1.149 65 Y CB -0.292 38.166 38.460 -0.004 0.000 0.976 65 Y HN 0.076 nan 8.280 nan 0.000 0.505 66 R N 0.560 121.151 120.500 0.152 0.000 2.083 66 R HA -0.207 4.137 4.340 0.008 0.000 0.237 66 R C 2.113 178.461 176.300 0.080 0.000 1.137 66 R CA 2.114 58.275 56.100 0.101 0.000 0.951 66 R CB -0.609 29.727 30.300 0.061 0.000 0.851 66 R HN 0.373 nan 8.270 nan 0.000 0.434 67 I N 0.879 121.466 120.570 0.029 0.000 2.163 67 I HA -0.332 3.842 4.170 0.008 0.000 0.243 67 I C 2.294 178.433 176.117 0.036 0.000 1.085 67 I CA 1.304 62.616 61.300 0.020 0.000 1.347 67 I CB -0.234 37.744 38.000 -0.038 0.000 1.044 67 I HN 0.271 nan 8.210 nan 0.000 0.408 68 L N 0.364 121.534 121.223 -0.088 0.000 2.046 68 L HA -0.238 4.107 4.340 0.008 0.000 0.208 68 L C 2.335 179.192 176.870 -0.022 0.000 1.077 68 L CA 1.246 55.958 54.840 -0.213 0.000 0.747 68 L CB -0.757 40.938 42.059 -0.608 0.000 0.896 68 L HN 0.344 nan 8.230 nan 0.000 0.432 69 N N -0.103 118.636 118.700 0.064 0.000 2.120 69 N HA -0.226 4.519 4.740 0.008 0.000 0.188 69 N C 1.723 177.323 175.510 0.150 0.000 1.024 69 N CA 1.422 54.551 53.050 0.132 0.000 0.852 69 N CB -0.433 38.144 38.487 0.150 0.000 1.003 69 N HN 0.250 nan 8.380 nan 0.000 0.424 70 F N 1.822 121.800 119.950 0.047 0.000 2.075 70 F HA -0.051 4.479 4.527 0.006 0.000 0.297 70 F C 2.160 178.026 175.800 0.110 0.000 1.113 70 F CA 1.088 59.126 58.000 0.063 0.000 1.218 70 F CB -0.362 38.660 39.000 0.036 0.000 0.984 70 F HN -0.086 nan 8.300 nan 0.000 0.472 71 L N 0.369 121.716 121.223 0.207 0.000 2.079 71 L HA -0.229 4.116 4.340 0.008 0.000 0.210 71 L C 2.465 179.406 176.870 0.119 0.000 1.081 71 L CA 2.003 56.956 54.840 0.188 0.000 0.752 71 L CB -0.931 41.238 42.059 0.183 0.000 0.896 71 L HN 0.356 nan 8.230 nan 0.000 0.433 72 E N 1.402 121.656 120.200 0.090 0.000 2.112 72 E HA -0.242 4.113 4.350 0.008 0.000 0.190 72 E C 2.059 178.662 176.600 0.004 0.000 0.979 72 E CA 1.256 57.714 56.400 0.096 0.000 0.814 72 E CB -0.230 29.583 29.700 0.189 0.000 0.762 72 E HN 0.488 nan 8.360 nan 0.000 0.460 73 K N 0.189 120.561 120.400 -0.046 0.000 2.217 73 K HA -0.071 4.254 4.320 0.008 0.000 0.202 73 K C 1.119 177.619 176.600 -0.167 0.000 1.051 73 K CA 1.223 57.456 56.287 -0.089 0.000 0.952 73 K CB 0.109 32.567 32.500 -0.070 0.000 0.736 73 K HN -0.006 nan 8.250 nan 0.000 0.453 74 E N 1.111 121.154 120.200 -0.262 0.000 2.437 74 E HA 0.026 4.380 4.350 0.008 0.000 0.189 74 E C -0.441 175.965 176.600 -0.323 0.000 1.054 74 E CA -0.063 56.165 56.400 -0.287 0.000 0.874 74 E CB 0.080 29.565 29.700 -0.360 0.000 1.011 74 E HN 0.357 nan 8.360 nan 0.000 0.474 75 N N -0.421 118.160 118.700 -0.198 0.000 2.776 75 N HA -0.197 4.547 4.740 0.008 0.000 0.250 75 N C 0.211 175.573 175.510 -0.248 0.000 1.112 75 N CA 0.522 53.454 53.050 -0.197 0.000 0.733 75 N CB -2.019 36.336 38.487 -0.220 0.000 1.097 75 N HN 0.187 nan 8.380 nan 0.000 0.558 76 F N 0.294 120.231 119.950 -0.021 0.000 2.512 76 F HA 0.272 4.801 4.527 0.004 0.000 0.296 76 F C 1.611 177.440 175.800 0.048 0.000 1.110 76 F CA 0.452 58.465 58.000 0.021 0.000 1.446 76 F CB 0.266 39.286 39.000 0.034 0.000 1.092 76 F HN 0.230 nan 8.300 nan 0.000 0.554 77 I N -3.755 116.937 120.570 0.204 0.000 3.074 77 I HA 0.645 4.820 4.170 0.008 0.000 0.310 77 I C -0.769 175.434 176.117 0.142 0.000 1.153 77 I CA -0.894 60.514 61.300 0.180 0.000 0.993 77 I CB 2.271 40.400 38.000 0.215 0.000 1.237 77 I HN -0.404 nan 8.210 nan 0.000 0.443 78 S N 2.236 118.014 115.700 0.131 0.000 2.532 78 S HA 0.669 5.144 4.470 0.008 0.000 0.301 78 S C -0.737 173.876 174.600 0.023 0.000 1.083 78 S CA -0.679 57.560 58.200 0.066 0.000 1.025 78 S CB 2.319 65.541 63.200 0.037 0.000 1.056 78 S HN 0.583 nan 8.310 nan 0.000 0.494 79 V N 3.150 123.001 119.914 -0.105 0.000 2.581 79 V HA 0.707 4.832 4.120 0.008 0.000 0.303 79 V C -1.351 174.581 176.094 -0.270 0.000 1.041 79 V CA -0.869 61.212 62.300 -0.366 0.000 0.907 79 V CB 1.596 33.126 31.823 -0.489 0.000 0.994 79 V HN 0.745 nan 8.190 nan 0.000 0.442 80 L N 6.147 127.176 121.223 -0.323 0.000 2.325 80 L HA 0.644 4.989 4.340 0.008 0.000 0.281 80 L C -0.409 176.318 176.870 -0.238 0.000 1.004 80 L CA 0.159 54.814 54.840 -0.309 0.000 0.823 80 L CB 1.713 43.491 42.059 -0.468 0.000 1.236 80 L HN 0.762 nan 8.230 nan 0.000 0.415 81 E N 3.337 123.445 120.200 -0.152 0.000 2.158 81 E HA 0.657 5.012 4.350 0.008 0.000 0.271 81 E C -0.790 175.810 176.600 -0.000 0.000 0.911 81 E CA -0.661 55.693 56.400 -0.076 0.000 0.767 81 E CB 1.766 31.437 29.700 -0.048 0.000 1.120 81 E HN 0.667 nan 8.360 nan 0.000 0.405 82 T N -1.531 113.045 114.554 0.037 0.000 2.883 82 T HA 0.201 4.556 4.350 0.008 0.000 0.301 82 T C 1.024 175.764 174.700 0.067 0.000 1.158 82 T CA -0.468 61.705 62.100 0.122 0.000 1.007 82 T CB 1.469 70.517 68.868 0.300 0.000 1.186 82 T HN 0.332 nan 8.240 nan 0.000 0.499 83 S N 1.092 116.813 115.700 0.034 0.000 2.382 83 S HA -0.126 4.348 4.470 0.008 0.000 0.228 83 S C 1.819 176.432 174.600 0.021 0.000 1.027 83 S CA 0.760 58.964 58.200 0.007 0.000 0.991 83 S CB -0.537 62.642 63.200 -0.034 0.000 0.823 83 S HN 0.705 nan 8.310 nan 0.000 0.469 84 K N 1.719 122.143 120.400 0.040 0.000 2.062 84 K HA -0.017 4.308 4.320 0.008 0.000 0.205 84 K C 2.278 178.913 176.600 0.059 0.000 1.051 84 K CA 1.717 58.037 56.287 0.055 0.000 0.941 84 K CB -0.461 32.096 32.500 0.095 0.000 0.719 84 K HN 0.604 nan 8.250 nan 0.000 0.440 85 S N -0.955 114.786 115.700 0.070 0.000 2.517 85 S HA 0.216 4.691 4.470 0.008 0.000 0.214 85 S C 1.056 175.678 174.600 0.036 0.000 0.991 85 S CA 0.460 58.688 58.200 0.046 0.000 0.906 85 S CB 0.062 63.280 63.200 0.030 0.000 0.789 85 S HN 0.552 nan 8.310 nan 0.000 0.513 86 G N 2.062 110.884 108.800 0.038 0.000 2.569 86 G HA2 -0.265 3.700 3.960 0.008 0.000 0.259 86 G HA3 -0.265 3.700 3.960 0.008 0.000 0.259 86 G C -0.615 174.289 174.900 0.007 0.000 1.263 86 G CA -0.410 44.713 45.100 0.037 0.000 0.928 86 G HN 0.641 nan 8.290 nan 0.000 0.572 87 R N 0.580 121.088 120.500 0.014 0.000 2.308 87 R HA 0.596 4.941 4.340 0.008 0.000 0.305 87 R C 0.537 176.782 176.300 -0.091 0.000 1.053 87 R CA -0.160 55.893 56.100 -0.078 0.000 0.957 87 R CB 0.905 31.181 30.300 -0.040 0.000 1.022 87 R HN 0.523 nan 8.270 nan 0.000 0.461 88 R N 2.233 122.601 120.500 -0.221 0.000 2.744 88 R HA 0.379 4.724 4.340 0.008 0.000 0.279 88 R C -1.296 174.870 176.300 -0.225 0.000 0.977 88 R CA -0.846 55.201 56.100 -0.089 0.000 0.906 88 R CB 1.861 32.163 30.300 0.004 0.000 1.197 88 R HN 0.472 nan 8.270 nan 0.000 0.463 89 Y N 0.491 120.824 120.300 0.054 0.000 2.524 89 Y HA 0.355 4.910 4.550 0.007 0.000 0.344 89 Y C 0.112 176.037 175.900 0.042 0.000 1.012 89 Y CA -0.655 57.471 58.100 0.042 0.000 1.068 89 Y CB 2.271 40.733 38.460 0.003 0.000 1.249 89 Y HN 0.570 nan 8.280 nan 0.000 0.468 90 E N 0.843 121.154 120.200 0.185 0.000 2.412 90 E HA 0.447 4.801 4.350 0.008 0.000 0.279 90 E C -1.806 174.849 176.600 0.091 0.000 0.984 90 E CA -1.201 55.234 56.400 0.059 0.000 0.788 90 E CB 2.293 31.950 29.700 -0.072 0.000 1.277 90 E HN 0.446 nan 8.360 nan 0.000 0.455 91 I N 1.488 122.088 120.570 0.051 0.000 2.692 91 I HA 0.119 4.294 4.170 0.008 0.000 0.284 91 I C 1.076 177.241 176.117 0.080 0.000 1.159 91 I CA 0.403 61.756 61.300 0.089 0.000 1.423 91 I CB 1.316 39.357 38.000 0.069 0.000 1.380 91 I HN 0.801 nan 8.210 nan 0.000 0.580 92 A N 6.776 129.658 122.820 0.102 0.000 2.067 92 A HA 0.206 4.531 4.320 0.008 0.000 0.217 92 A C 1.536 179.151 177.584 0.052 0.000 1.156 92 A CA 0.901 52.977 52.037 0.065 0.000 0.683 92 A CB -0.699 18.324 19.000 0.039 0.000 0.808 92 A HN 0.881 nan 8.150 nan 0.000 0.455 93 A N 0.456 123.319 122.820 0.072 0.000 3.051 93 A HA 0.444 4.769 4.320 0.008 0.000 0.257 93 A C 0.251 177.850 177.584 0.025 0.000 1.785 93 A CA 0.012 52.087 52.037 0.063 0.000 1.420 93 A CB -0.651 18.424 19.000 0.125 0.000 1.063 93 A HN 0.418 nan 8.150 nan 0.000 0.630 94 K N 0.232 120.650 120.400 0.030 0.000 2.469 94 K HA 0.348 4.672 4.320 0.008 0.000 0.254 94 K C -0.392 176.247 176.600 0.064 0.000 0.939 94 K CA -0.800 55.505 56.287 0.029 0.000 0.812 94 K CB 2.007 34.535 32.500 0.048 0.000 1.301 94 K HN 0.517 nan 8.250 nan 0.000 0.433 95 E N 1.397 121.632 120.200 0.059 0.000 2.467 95 E HA -0.125 4.230 4.350 0.008 0.000 0.264 95 E C -0.628 176.048 176.600 0.127 0.000 1.020 95 E CA 0.147 56.594 56.400 0.078 0.000 0.945 95 E CB 0.342 30.072 29.700 0.051 0.000 0.942 95 E HN 0.446 nan 8.360 nan 0.000 0.449 96 H N 3.900 122.975 119.070 0.008 0.000 3.034 96 H HA 0.056 4.616 4.556 0.007 0.000 0.324 96 H C -0.496 174.802 175.328 -0.051 0.000 1.015 96 H CA 0.936 56.940 56.048 -0.074 0.000 1.429 96 H CB 0.241 29.954 29.762 -0.081 0.000 1.429 96 H HN 0.561 nan 8.280 nan 0.000 0.585 97 H N 2.343 120.796 119.070 -1.029 0.000 3.037 97 H HA 0.336 4.896 4.556 0.007 0.000 0.355 97 H C -1.185 173.470 175.328 -1.121 0.000 1.263 97 H CA -1.075 54.410 56.048 -0.938 0.000 1.129 97 H CB 1.134 30.556 29.762 -0.566 0.000 1.861 97 H HN 0.570 nan 8.280 nan 0.000 0.546 98 D N 0.166 119.920 120.400 -1.076 0.000 2.592 98 D HA 0.348 4.993 4.640 0.008 0.000 0.259 98 D C -0.615 175.046 176.300 -1.065 0.000 1.144 98 D CA -0.396 52.981 54.000 -1.038 0.000 1.080 98 D CB 1.578 41.791 40.800 -0.978 0.000 1.225 98 D HN 0.539 nan 8.370 nan 0.000 0.619 99 H N -0.891 118.012 119.070 -0.279 0.000 2.679 99 H HA 0.502 5.062 4.556 0.008 0.000 0.360 99 H C -0.653 174.737 175.328 0.103 0.000 1.105 99 H CA -0.490 55.528 56.048 -0.051 0.000 1.196 99 H CB 1.818 31.491 29.762 -0.148 0.000 1.636 99 H HN 0.071 nan 8.280 nan 0.000 0.531 100 I N 3.679 124.396 120.570 0.245 0.000 2.377 100 I HA 0.331 4.506 4.170 0.008 0.000 0.293 100 I C -0.737 175.378 176.117 -0.003 0.000 0.987 100 I CA -0.530 60.820 61.300 0.083 0.000 1.185 100 I CB 1.067 39.118 38.000 0.085 0.000 1.341 100 I HN 0.370 nan 8.210 nan 0.000 0.455 101 I N 6.046 126.561 120.570 -0.092 0.000 2.499 101 I HA 0.221 4.395 4.170 0.008 0.000 0.288 101 I C -0.372 175.815 176.117 0.117 0.000 1.048 101 I CA -0.319 60.968 61.300 -0.021 0.000 1.062 101 I CB 1.737 39.691 38.000 -0.077 0.000 1.238 101 I HN 0.507 nan 8.210 nan 0.000 0.426 102 C N 6.702 126.088 119.300 0.143 0.000 2.482 102 C HA 0.335 4.799 4.460 0.008 0.000 0.378 102 C C 1.805 176.948 174.990 0.255 0.000 1.284 102 C CA -0.264 58.881 59.018 0.211 0.000 1.826 102 C CB -0.677 27.170 27.740 0.178 0.000 2.473 102 C HN 0.879 nan 8.230 nan 0.000 0.562 103 L N 3.531 124.961 121.223 0.345 0.000 2.362 103 L HA -0.045 4.299 4.340 0.008 0.000 0.219 103 L C 2.157 179.171 176.870 0.240 0.000 1.134 103 L CA 1.138 56.161 54.840 0.306 0.000 0.807 103 L CB -0.642 41.635 42.059 0.363 0.000 0.927 103 L HN 0.872 nan 8.230 nan 0.000 0.447 104 H N -0.788 118.349 119.070 0.112 0.000 2.406 104 H HA -0.053 4.507 4.556 0.008 0.000 0.304 104 H C 2.135 177.475 175.328 0.020 0.000 1.042 104 H CA 1.362 57.416 56.048 0.010 0.000 1.360 104 H CB 0.170 29.879 29.762 -0.089 0.000 1.448 104 H HN 0.409 nan 8.280 nan 0.000 0.553 105 C N -1.177 118.125 119.300 0.004 0.000 3.070 105 C HA 0.604 5.068 4.460 0.008 0.000 0.280 105 C C 1.908 176.898 174.990 0.000 0.000 1.264 105 C CA 0.431 59.414 59.018 -0.058 0.000 1.690 105 C CB -0.007 27.735 27.740 0.004 0.000 2.049 105 C HN 0.773 nan 8.230 nan 0.000 0.636 106 G N 1.497 110.326 108.800 0.048 0.000 2.179 106 G HA2 -0.301 3.664 3.960 0.008 0.000 0.260 106 G HA3 -0.301 3.664 3.960 0.008 0.000 0.260 106 G C 0.177 175.107 174.900 0.050 0.000 0.977 106 G CA 0.561 45.695 45.100 0.055 0.000 0.641 106 G HN 0.970 nan 8.290 nan 0.000 0.533 107 K N 0.480 120.914 120.400 0.056 0.000 2.485 107 K HA 0.380 4.705 4.320 0.008 0.000 0.277 107 K C 0.057 176.681 176.600 0.041 0.000 0.990 107 K CA 0.003 56.321 56.287 0.052 0.000 0.994 107 K CB 0.062 32.599 32.500 0.061 0.000 0.906 107 K HN 0.293 nan 8.250 nan 0.000 0.488 108 I N 5.593 126.178 120.570 0.026 0.000 2.404 108 I HA 0.312 4.487 4.170 0.008 0.000 0.293 108 I C -0.324 175.825 176.117 0.054 0.000 0.992 108 I CA -0.735 60.556 61.300 -0.015 0.000 1.149 108 I CB 1.543 39.420 38.000 -0.205 0.000 1.315 108 I HN 0.495 nan 8.210 nan 0.000 0.446 109 I N 5.836 126.452 120.570 0.076 0.000 2.406 109 I HA 0.304 4.478 4.170 0.008 0.000 0.290 109 I C -0.181 176.019 176.117 0.138 0.000 0.999 109 I CA -0.587 60.775 61.300 0.102 0.000 1.124 109 I CB 1.604 39.657 38.000 0.089 0.000 1.289 109 I HN 0.554 nan 8.210 nan 0.000 0.441 110 E N 6.130 126.380 120.200 0.083 0.000 2.313 110 E HA 0.543 4.898 4.350 0.008 0.000 0.272 110 E C -1.224 175.417 176.600 0.068 0.000 1.038 110 E CA -0.429 55.948 56.400 -0.038 0.000 0.863 110 E CB 1.552 31.081 29.700 -0.285 0.000 1.060 110 E HN 0.424 nan 8.360 nan 0.000 0.402 111 F N -0.908 118.983 119.950 -0.100 0.000 2.631 111 F HA 0.762 5.294 4.527 0.008 0.000 0.308 111 F C -1.586 174.190 175.800 -0.041 0.000 1.097 111 F CA -1.213 56.751 58.000 -0.061 0.000 0.952 111 F CB 1.364 40.338 39.000 -0.044 0.000 1.307 111 F HN 0.369 nan 8.300 nan 0.000 0.450 112 A N 2.297 125.188 122.820 0.118 0.000 2.457 112 A HA 0.546 4.871 4.320 0.008 0.000 0.283 112 A C -1.971 175.727 177.584 0.189 0.000 1.166 112 A CA -0.421 51.658 52.037 0.071 0.000 0.740 112 A CB 0.804 19.828 19.000 0.040 0.000 1.181 112 A HN 0.840 nan 8.150 nan 0.000 0.446 113 D N 3.798 124.350 120.400 0.254 0.000 2.460 113 D HA 0.510 5.155 4.640 0.008 0.000 0.232 113 D C -1.711 174.662 176.300 0.122 0.000 1.079 113 D CA -1.724 52.391 54.000 0.193 0.000 0.864 113 D CB 1.760 42.692 40.800 0.219 0.000 1.048 113 D HN 0.176 nan 8.370 nan 0.000 0.523 114 P HA -0.204 nan 4.420 nan 0.000 0.216 114 P C 0.786 178.110 177.300 0.039 0.000 1.157 114 P CA 1.246 64.380 63.100 0.056 0.000 0.880 114 P CB 0.262 31.987 31.700 0.041 0.000 0.791 115 E N -0.947 119.274 120.200 0.036 0.000 2.110 115 E HA -0.130 4.225 4.350 0.008 0.000 0.193 115 E C 2.106 178.717 176.600 0.018 0.000 0.988 115 E CA 0.807 57.220 56.400 0.021 0.000 0.804 115 E CB -0.492 29.217 29.700 0.014 0.000 0.745 115 E HN 0.275 nan 8.360 nan 0.000 0.458 116 I N 1.384 121.977 120.570 0.037 0.000 2.252 116 I HA -0.234 3.940 4.170 0.008 0.000 0.245 116 I C 2.341 178.456 176.117 -0.003 0.000 1.102 116 I CA 0.914 62.234 61.300 0.033 0.000 1.385 116 I CB -0.182 37.872 38.000 0.090 0.000 1.064 116 I HN 0.063 nan 8.210 nan 0.000 0.414 117 E N 0.607 120.810 120.200 0.006 0.000 2.085 117 E HA -0.273 4.081 4.350 0.008 0.000 0.194 117 E C 1.772 178.342 176.600 -0.049 0.000 0.994 117 E CA 1.487 57.859 56.400 -0.046 0.000 0.801 117 E CB -0.640 29.063 29.700 0.005 0.000 0.743 117 E HN 0.459 nan 8.360 nan 0.000 0.453 118 N N 0.897 119.586 118.700 -0.018 0.000 2.166 118 N HA -0.174 4.571 4.740 0.008 0.000 0.186 118 N C 1.799 177.297 175.510 -0.019 0.000 1.019 118 N CA 1.268 54.309 53.050 -0.016 0.000 0.856 118 N CB -0.035 38.449 38.487 -0.005 0.000 0.993 118 N HN -0.095 nan 8.380 nan 0.000 0.426 119 R N 0.838 121.328 120.500 -0.017 0.000 2.096 119 R HA 0.023 4.368 4.340 0.008 0.000 0.235 119 R C 1.959 178.249 176.300 -0.018 0.000 1.127 119 R CA 1.535 57.627 56.100 -0.013 0.000 0.968 119 R CB -0.495 29.801 30.300 -0.007 0.000 0.861 119 R HN 0.447 nan 8.270 nan 0.000 0.440 120 Q N -0.244 119.529 119.800 -0.045 0.000 2.124 120 Q HA -0.113 4.232 4.340 0.008 0.000 0.202 120 Q C 1.697 177.679 176.000 -0.030 0.000 0.977 120 Q CA 1.509 57.278 55.803 -0.057 0.000 0.850 120 Q CB -0.188 28.460 28.738 -0.150 0.000 0.901 120 Q HN 0.411 nan 8.270 nan 0.000 0.429 121 N N 0.853 119.533 118.700 -0.034 0.000 2.084 121 N HA -0.170 4.574 4.740 0.008 0.000 0.190 121 N C 1.569 177.081 175.510 0.004 0.000 1.030 121 N CA 1.248 54.290 53.050 -0.014 0.000 0.849 121 N CB -0.084 38.392 38.487 -0.018 0.000 1.012 121 N HN 0.371 nan 8.380 nan 0.000 0.423 122 E N 0.485 120.685 120.200 -0.000 0.000 2.085 122 E HA -0.116 4.238 4.350 0.008 0.000 0.194 122 E C 2.076 178.685 176.600 0.016 0.000 0.994 122 E CA 0.892 57.293 56.400 0.002 0.000 0.801 122 E CB 0.011 29.709 29.700 -0.004 0.000 0.743 122 E HN 0.093 nan 8.360 nan 0.000 0.453 123 V N 1.428 121.363 119.914 0.035 0.000 2.295 123 V HA -0.223 3.902 4.120 0.008 0.000 0.246 123 V C 2.584 178.785 176.094 0.179 0.000 1.049 123 V CA 1.788 64.140 62.300 0.086 0.000 1.024 123 V CB -0.525 31.357 31.823 0.097 0.000 0.648 123 V HN 0.302 nan 8.190 nan 0.000 0.447 124 V N -1.630 118.372 119.914 0.146 0.000 2.759 124 V HA -0.152 3.973 4.120 0.008 0.000 0.256 124 V C 2.221 178.415 176.094 0.167 0.000 1.080 124 V CA 2.019 64.435 62.300 0.194 0.000 1.101 124 V CB -0.851 31.023 31.823 0.085 0.000 0.698 124 V HN 0.484 nan 8.190 nan 0.000 0.477 125 K N 0.506 120.954 120.400 0.081 0.000 2.148 125 K HA -0.097 4.228 4.320 0.008 0.000 0.204 125 K C 2.228 178.827 176.600 -0.002 0.000 1.050 125 K CA 1.286 57.594 56.287 0.035 0.000 0.942 125 K CB -0.128 32.377 32.500 0.008 0.000 0.724 125 K HN 0.516 nan 8.250 nan 0.000 0.446 126 K N -0.563 119.804 120.400 -0.055 0.000 2.147 126 K HA -0.161 4.164 4.320 0.008 0.000 0.205 126 K C 1.016 177.408 176.600 -0.348 0.000 1.049 126 K CA 1.349 57.486 56.287 -0.249 0.000 0.936 126 K CB 0.013 32.258 32.500 -0.425 0.000 0.722 126 K HN 0.263 nan 8.250 nan 0.000 0.446 127 Y N 0.571 120.868 120.300 -0.005 0.000 2.485 127 Y HA 0.131 4.685 4.550 0.008 0.000 0.260 127 Y C -0.046 175.852 175.900 -0.004 0.000 1.173 127 Y CA -0.314 57.784 58.100 -0.003 0.000 1.252 127 Y CB 0.172 38.630 38.460 -0.002 0.000 1.123 127 Y HN 0.011 nan 8.280 nan 0.000 0.524 128 Q N -0.302 119.554 119.800 0.094 0.000 2.453 128 Q HA -0.220 4.125 4.340 0.008 0.000 0.294 128 Q C -0.026 176.016 176.000 0.070 0.000 1.295 128 Q CA 0.385 56.224 55.803 0.060 0.000 0.853 128 Q CB -1.264 27.495 28.738 0.036 0.000 1.193 128 Q HN 0.513 nan 8.270 nan 0.000 0.461 129 A N 0.765 123.641 122.820 0.092 0.000 2.299 129 A HA 0.690 5.014 4.320 0.008 0.000 0.332 129 A C -0.297 177.312 177.584 0.041 0.000 1.131 129 A CA -0.573 51.501 52.037 0.061 0.000 0.844 129 A CB 1.311 20.346 19.000 0.059 0.000 1.251 129 A HN 0.121 nan 8.150 nan 0.000 0.486 130 K N 1.114 121.528 120.400 0.023 0.000 2.293 130 K HA 0.474 4.798 4.320 0.008 0.000 0.267 130 K C -1.045 175.561 176.600 0.011 0.000 1.010 130 K CA -0.410 55.886 56.287 0.014 0.000 0.875 130 K CB 0.686 33.191 32.500 0.008 0.000 1.106 130 K HN 0.523 nan 8.250 nan 0.000 0.450 131 L N 6.457 127.686 121.223 0.011 0.000 2.410 131 L HA 0.158 4.503 4.340 0.008 0.000 0.273 131 L C 0.163 177.038 176.870 0.008 0.000 1.152 131 L CA 0.438 55.285 54.840 0.012 0.000 0.855 131 L CB 0.225 42.291 42.059 0.011 0.000 1.129 131 L HN 0.813 nan 8.230 nan 0.000 0.463 132 I N 1.980 122.556 120.570 0.009 0.000 3.132 132 I HA 0.214 4.389 4.170 0.008 0.000 0.255 132 I C 0.844 176.956 176.117 -0.007 0.000 1.118 132 I CA 0.995 62.292 61.300 -0.004 0.000 1.463 132 I CB -0.576 37.418 38.000 -0.009 0.000 1.356 132 I HN 0.765 nan 8.210 nan 0.000 0.463 133 S N 0.791 116.495 115.700 0.006 0.000 2.671 133 S HA 0.607 5.082 4.470 0.008 0.000 0.277 133 S C -0.900 173.740 174.600 0.066 0.000 1.165 133 S CA -0.654 57.537 58.200 -0.014 0.000 0.822 133 S CB 2.672 65.827 63.200 -0.076 0.000 1.150 133 S HN 0.465 nan 8.310 nan 0.000 0.479 134 H N -0.553 118.496 119.070 -0.034 0.000 3.016 134 H HA 0.706 5.266 4.556 0.008 0.000 0.362 134 H C -2.230 173.107 175.328 0.015 0.000 1.233 134 H CA -0.496 55.547 56.048 -0.008 0.000 1.124 134 H CB 1.630 31.389 29.762 -0.005 0.000 1.850 134 H HN 0.738 nan 8.280 nan 0.000 0.549 135 D N 1.951 122.408 120.400 0.095 0.000 2.696 135 D HA 0.385 5.030 4.640 0.008 0.000 0.251 135 D C -0.935 175.440 176.300 0.125 0.000 1.188 135 D CA -0.504 53.526 54.000 0.049 0.000 0.876 135 D CB 1.589 42.401 40.800 0.021 0.000 1.334 135 D HN 0.567 nan 8.370 nan 0.000 0.540 136 M N 3.634 123.314 119.600 0.133 0.000 2.151 136 M HA 0.451 4.936 4.480 0.008 0.000 0.290 136 M C -1.872 174.483 176.300 0.092 0.000 0.965 136 M CA -0.483 54.904 55.300 0.145 0.000 0.930 136 M CB 1.093 33.825 32.600 0.220 0.000 1.560 136 M HN 0.163 nan 8.290 nan 0.000 0.438 137 K N 4.990 125.418 120.400 0.046 0.000 2.378 137 K HA 0.669 4.993 4.320 0.008 0.000 0.252 137 K C -1.489 175.003 176.600 -0.179 0.000 0.931 137 K CA -0.518 55.705 56.287 -0.107 0.000 0.794 137 K CB 2.788 35.127 32.500 -0.267 0.000 1.181 137 K HN 0.675 nan 8.250 nan 0.000 0.425 138 M N 2.904 122.377 119.600 -0.213 0.000 2.311 138 M HA 0.438 4.922 4.480 0.008 0.000 0.325 138 M C -1.291 174.806 176.300 -0.338 0.000 1.061 138 M CA -0.500 54.696 55.300 -0.173 0.000 0.957 138 M CB 1.020 33.585 32.600 -0.058 0.000 1.646 138 M HN 0.391 nan 8.290 nan 0.000 0.434 139 F N 3.271 123.242 119.950 0.035 0.000 2.420 139 F HA 0.737 5.269 4.527 0.009 0.000 0.342 139 F C 0.110 175.912 175.800 0.005 0.000 1.113 139 F CA -0.779 57.244 58.000 0.039 0.000 1.059 139 F CB 1.176 40.201 39.000 0.041 0.000 1.128 139 F HN 0.356 nan 8.300 nan 0.000 0.475 140 V N -1.035 118.997 119.914 0.196 0.000 3.167 140 V HA 0.611 4.736 4.120 0.008 0.000 0.310 140 V C -1.831 174.430 176.094 0.278 0.000 1.207 140 V CA -1.196 61.160 62.300 0.093 0.000 1.059 140 V CB 2.140 33.997 31.823 0.057 0.000 1.079 140 V HN 0.599 nan 8.190 nan 0.000 0.446 141 W N 1.667 123.005 121.300 0.063 0.000 2.314 141 W HA 0.686 5.351 4.660 0.007 0.000 0.310 141 W C 0.534 177.078 176.519 0.041 0.000 1.075 141 W CA -1.372 56.006 57.345 0.055 0.000 1.253 141 W CB 0.882 30.354 29.460 0.020 0.000 1.238 141 W HN 1.157 nan 8.180 nan 0.000 0.440 142 C N 2.321 121.778 119.300 0.262 0.000 2.563 142 C HA 0.306 4.770 4.460 0.008 0.000 0.358 142 C C 2.091 177.161 174.990 0.133 0.000 1.336 142 C CA -0.586 58.526 59.018 0.157 0.000 2.454 142 C CB 0.758 28.572 27.740 0.124 0.000 2.448 142 C HN 0.915 nan 8.230 nan 0.000 0.670 143 K N 0.534 120.987 120.400 0.089 0.000 2.044 143 K HA -0.202 4.122 4.320 0.008 0.000 0.210 143 K C 1.901 178.540 176.600 0.066 0.000 1.049 143 K CA 2.656 58.985 56.287 0.070 0.000 0.927 143 K CB -0.180 32.348 32.500 0.047 0.000 0.713 143 K HN 0.826 nan 8.250 nan 0.000 0.443 144 E N 0.040 120.279 120.200 0.065 0.000 2.106 144 E HA -0.130 4.224 4.350 0.008 0.000 0.192 144 E C 1.994 178.630 176.600 0.060 0.000 0.984 144 E CA 1.253 57.687 56.400 0.056 0.000 0.806 144 E CB -0.233 29.499 29.700 0.053 0.000 0.750 144 E HN 0.347 nan 8.360 nan 0.000 0.458 145 C N 0.423 119.772 119.300 0.082 0.000 2.446 145 C HA -0.024 4.441 4.460 0.008 0.000 0.279 145 C C 2.282 177.262 174.990 -0.017 0.000 1.366 145 C CA 0.298 59.356 59.018 0.067 0.000 1.763 145 C CB -0.616 27.202 27.740 0.130 0.000 1.929 145 C HN 0.454 nan 8.230 nan 0.000 0.509 146 Q N 0.589 120.411 119.800 0.036 0.000 2.369 146 Q HA -0.017 4.328 4.340 0.008 0.000 0.206 146 Q C 0.445 176.453 176.000 0.012 0.000 0.963 146 Q CA 0.478 56.302 55.803 0.035 0.000 0.894 146 Q CB 0.012 28.818 28.738 0.112 0.000 0.965 146 Q HN 0.626 nan 8.270 nan 0.000 0.475 147 E N 1.443 121.652 120.200 0.015 0.000 2.465 147 E HA -0.017 4.338 4.350 0.008 0.000 0.260 147 E C -0.338 176.258 176.600 -0.007 0.000 0.980 147 E CA 0.200 56.606 56.400 0.010 0.000 0.927 147 E CB 0.945 30.654 29.700 0.015 0.000 0.934 147 E HN 0.023 nan 8.360 nan 0.000 0.459 148 S N 1.885 117.582 115.700 -0.005 0.000 2.580 148 S HA 0.005 4.480 4.470 0.008 0.000 0.274 148 S C 1.038 175.633 174.600 -0.009 0.000 1.329 148 S CA -0.214 57.979 58.200 -0.013 0.000 1.036 148 S CB 0.568 63.764 63.200 -0.007 0.000 0.919 148 S HN 0.543 nan 8.310 nan 0.000 0.515 149 E N 2.502 122.694 120.200 -0.013 0.000 2.479 149 E HA 0.186 4.541 4.350 0.008 0.000 0.193 149 E C 0.241 176.837 176.600 -0.006 0.000 1.049 149 E CA -0.158 56.237 56.400 -0.008 0.000 0.870 149 E CB 0.245 29.940 29.700 -0.009 0.000 0.944 149 E HN 0.397 nan 8.360 nan 0.000 0.492 150 S N 0.000 115.696 115.700 -0.007 0.000 2.498 150 S HA 0.000 4.475 4.470 0.008 0.000 0.327 150 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 150 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 150 S HN 0.000 nan 8.310 nan 0.000 0.517