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 1dti_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIL IRLFKSHPET LEKFDRFKHL DATA SEQUENCE KTEAEMKASE DLKKHGVTVL TALGAILKKK GHHEAELKPL AQSHATKDKI DATA SEQUENCE PIKYLEFISE AIIHVLHSRH PGNFGADAQG AMNKALELFR KDIAAKYKEL DATA SEQUENCE GYQG 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.318 176.300 0.030 0.000 1.140 0 M CA 0.000 55.319 55.300 0.031 0.000 0.988 0 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 1 V N -0.734 119.216 119.914 0.060 0.000 3.837 1 V HA 0.418 4.537 4.120 -0.002 0.000 0.182 1 V C 0.176 176.259 176.094 -0.018 0.000 1.356 1 V CA 0.039 62.355 62.300 0.028 0.000 1.260 1 V CB 0.370 32.219 31.823 0.043 0.000 1.287 1 V HN 0.281 nan 8.190 nan 0.000 0.572 2 L N 1.924 123.124 121.223 -0.039 0.000 2.357 2 L HA 0.585 4.925 4.340 -0.002 0.000 0.273 2 L C 0.695 177.527 176.870 -0.063 0.000 1.080 2 L CA 0.474 55.158 54.840 -0.261 0.000 0.803 2 L CB 1.439 42.905 42.059 -0.988 0.000 1.174 2 L HN 0.498 nan 8.230 nan 0.000 0.443 3 S N 0.381 116.036 115.700 -0.075 0.000 2.624 3 S HA 0.154 4.623 4.470 -0.002 0.000 0.263 3 S C 0.994 175.672 174.600 0.130 0.000 1.287 3 S CA -0.282 57.941 58.200 0.039 0.000 0.990 3 S CB 0.887 64.090 63.200 0.006 0.000 0.950 3 S HN 0.630 nan 8.310 nan 0.000 0.561 4 E N 1.652 121.955 120.200 0.171 0.000 2.085 4 E HA -0.064 4.285 4.350 -0.002 0.000 0.194 4 E C 2.045 178.744 176.600 0.164 0.000 0.994 4 E CA 2.031 58.558 56.400 0.212 0.000 0.801 4 E CB -1.190 28.589 29.700 0.131 0.000 0.743 4 E HN 0.860 nan 8.360 nan 0.000 0.453 5 G N -0.042 108.807 108.800 0.083 0.000 2.432 5 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.219 5 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.219 5 G C 1.435 176.355 174.900 0.033 0.000 1.135 5 G CA 0.849 45.979 45.100 0.050 0.000 0.767 5 G HN 0.361 nan 8.290 nan 0.000 0.550 6 E N -0.505 119.683 120.200 -0.020 0.000 2.072 6 E HA -0.095 4.255 4.350 -0.002 0.000 0.190 6 E C 2.176 178.723 176.600 -0.088 0.000 0.982 6 E CA 0.565 56.898 56.400 -0.111 0.000 0.803 6 E CB -0.189 29.366 29.700 -0.242 0.000 0.755 6 E HN 0.690 nan 8.360 nan 0.000 0.453 7 W N 1.568 122.887 121.300 0.031 0.000 2.363 7 W HA -0.174 4.483 4.660 -0.003 0.000 0.296 7 W C 2.351 178.899 176.519 0.048 0.000 1.212 7 W CA 0.742 58.108 57.345 0.035 0.000 1.260 7 W CB 0.054 29.532 29.460 0.029 0.000 1.131 7 W HN 0.123 nan 8.180 nan 0.000 0.530 8 Q N -0.036 119.921 119.800 0.262 0.000 2.230 8 Q HA -0.124 4.215 4.340 -0.002 0.000 0.202 8 Q C 2.141 178.250 176.000 0.181 0.000 0.963 8 Q CA 0.957 56.876 55.803 0.193 0.000 0.866 8 Q CB -0.363 28.451 28.738 0.126 0.000 0.931 8 Q HN 0.413 nan 8.270 nan 0.000 0.452 9 L N -0.337 120.972 121.223 0.142 0.000 2.093 9 L HA -0.159 4.180 4.340 -0.002 0.000 0.208 9 L C 2.266 179.274 176.870 0.229 0.000 1.085 9 L CA 0.675 55.607 54.840 0.153 0.000 0.755 9 L CB -0.346 41.761 42.059 0.081 0.000 0.904 9 L HN 0.082 nan 8.230 nan 0.000 0.435 10 V N 0.142 120.178 119.914 0.204 0.000 2.343 10 V HA -0.271 3.848 4.120 -0.002 0.000 0.247 10 V C 2.304 178.567 176.094 0.282 0.000 1.051 10 V CA 1.608 64.051 62.300 0.237 0.000 1.036 10 V CB -0.283 31.659 31.823 0.199 0.000 0.654 10 V HN 0.353 nan 8.190 nan 0.000 0.451 11 L N -0.792 120.596 121.223 0.276 0.000 2.217 11 L HA -0.123 4.216 4.340 -0.002 0.000 0.211 11 L C 2.496 179.512 176.870 0.244 0.000 1.107 11 L CA 1.358 56.349 54.840 0.253 0.000 0.783 11 L CB -0.697 41.480 42.059 0.196 0.000 0.919 11 L HN 0.456 nan 8.230 nan 0.000 0.442 12 H N -0.417 118.736 119.070 0.139 0.000 2.326 12 H HA -0.167 4.388 4.556 -0.002 0.000 0.301 12 H C 2.119 177.482 175.328 0.059 0.000 1.081 12 H CA 2.023 58.124 56.048 0.089 0.000 1.334 12 H CB 0.004 29.816 29.762 0.083 0.000 1.385 12 H HN 0.051 nan 8.280 nan 0.000 0.504 13 V N 0.327 120.294 119.914 0.089 0.000 2.591 13 V HA -0.128 3.991 4.120 -0.002 0.000 0.249 13 V C 2.082 178.091 176.094 -0.141 0.000 1.053 13 V CA 1.489 63.733 62.300 -0.093 0.000 1.068 13 V CB -0.607 31.260 31.823 0.073 0.000 0.689 13 V HN 0.707 nan 8.190 nan 0.000 0.462 14 W N 0.630 121.846 121.300 -0.139 0.000 2.350 14 W HA -0.206 4.454 4.660 -0.000 0.000 0.289 14 W C 2.234 178.632 176.519 -0.201 0.000 1.215 14 W CA 1.656 58.905 57.345 -0.159 0.000 1.236 14 W CB -0.251 29.170 29.460 -0.065 0.000 1.130 14 W HN 0.436 nan 8.180 nan 0.000 0.541 15 A N 0.615 123.380 122.820 -0.091 0.000 1.978 15 A HA -0.246 4.073 4.320 -0.002 0.000 0.220 15 A C 1.842 179.232 177.584 -0.322 0.000 1.170 15 A CA 2.073 54.007 52.037 -0.172 0.000 0.636 15 A CB -0.681 18.250 19.000 -0.116 0.000 0.810 15 A HN 0.240 nan 8.150 nan 0.000 0.448 16 K N -0.641 119.493 120.400 -0.443 0.000 2.097 16 K HA 0.000 4.319 4.320 -0.002 0.000 0.205 16 K C 1.740 177.983 176.600 -0.593 0.000 1.050 16 K CA 1.119 57.094 56.287 -0.520 0.000 0.938 16 K CB -0.261 31.749 32.500 -0.816 0.000 0.718 16 K HN 0.263 nan 8.250 nan 0.000 0.442 17 V N 1.466 120.857 119.914 -0.873 0.000 2.332 17 V HA -0.259 3.860 4.120 -0.002 0.000 0.248 17 V C 1.747 177.334 176.094 -0.845 0.000 1.055 17 V CA 1.851 63.385 62.300 -1.277 0.000 1.038 17 V CB -0.398 30.441 31.823 -1.640 0.000 0.651 17 V HN 0.371 nan 8.190 nan 0.000 0.450 18 E N 0.222 120.036 120.200 -0.643 0.000 2.265 18 E HA -0.142 4.207 4.350 -0.002 0.000 0.196 18 E C 2.213 178.688 176.600 -0.209 0.000 0.996 18 E CA 0.989 57.175 56.400 -0.357 0.000 0.832 18 E CB -0.251 29.312 29.700 -0.228 0.000 0.756 18 E HN 0.629 nan 8.360 nan 0.000 0.491 19 A N 1.313 124.014 122.820 -0.198 0.000 2.067 19 A HA -0.137 4.182 4.320 -0.002 0.000 0.219 19 A C 0.975 178.535 177.584 -0.041 0.000 1.158 19 A CA 1.182 53.164 52.037 -0.092 0.000 0.661 19 A CB 0.262 19.225 19.000 -0.062 0.000 0.801 19 A HN 0.129 nan 8.150 nan 0.000 0.452 20 D N -1.716 118.666 120.400 -0.029 0.000 3.036 20 D HA 0.219 4.858 4.640 -0.002 0.000 0.244 20 D C 0.577 176.921 176.300 0.074 0.000 1.337 20 D CA -0.202 53.826 54.000 0.048 0.000 0.829 20 D CB -0.004 40.856 40.800 0.099 0.000 1.478 20 D HN -0.128 nan 8.370 nan 0.000 0.570 21 V N 1.260 121.149 119.914 -0.042 0.000 2.343 21 V HA -0.166 3.953 4.120 -0.002 0.000 0.247 21 V C 2.612 178.702 176.094 -0.008 0.000 1.051 21 V CA 2.240 64.496 62.300 -0.072 0.000 1.036 21 V CB -0.651 31.126 31.823 -0.076 0.000 0.654 21 V HN 0.549 nan 8.190 nan 0.000 0.451 22 A N 0.579 123.399 122.820 -0.001 0.000 1.902 22 A HA -0.082 4.237 4.320 -0.002 0.000 0.217 22 A C 2.434 180.012 177.584 -0.009 0.000 1.181 22 A CA 1.958 53.993 52.037 -0.003 0.000 0.623 22 A CB -1.232 17.766 19.000 -0.004 0.000 0.818 22 A HN 0.517 nan 8.150 nan 0.000 0.443 23 G N -1.251 107.543 108.800 -0.011 0.000 2.421 23 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.216 23 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.216 23 G C 1.394 176.240 174.900 -0.090 0.000 1.171 23 G CA 1.312 46.373 45.100 -0.065 0.000 0.775 23 G HN 0.687 nan 8.290 nan 0.000 0.543 24 H N 0.143 119.150 119.070 -0.104 0.000 2.353 24 H HA 0.037 4.592 4.556 -0.001 0.000 0.300 24 H C 2.841 178.108 175.328 -0.101 0.000 1.090 24 H CA 1.382 57.360 56.048 -0.117 0.000 1.327 24 H CB -0.337 29.325 29.762 -0.166 0.000 1.383 24 H HN 0.355 nan 8.280 nan 0.000 0.508 25 G N 0.072 108.892 108.800 0.033 0.000 2.446 25 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.217 25 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.217 25 G C 1.548 176.419 174.900 -0.048 0.000 1.168 25 G CA 0.775 45.867 45.100 -0.012 0.000 0.771 25 G HN 0.390 nan 8.290 nan 0.000 0.551 26 Q N -0.167 119.600 119.800 -0.056 0.000 2.077 26 Q HA -0.157 4.182 4.340 -0.002 0.000 0.206 26 Q C 2.304 178.249 176.000 -0.092 0.000 0.989 26 Q CA 1.660 57.415 55.803 -0.081 0.000 0.853 26 Q CB -0.123 28.571 28.738 -0.072 0.000 0.907 26 Q HN 0.343 nan 8.270 nan 0.000 0.418 27 D N 0.032 120.381 120.400 -0.084 0.000 2.144 27 D HA -0.130 4.509 4.640 -0.002 0.000 0.199 27 D C 1.719 177.978 176.300 -0.067 0.000 0.984 27 D CA 0.961 54.913 54.000 -0.080 0.000 0.834 27 D CB -0.075 40.664 40.800 -0.102 0.000 0.955 27 D HN 0.262 nan 8.370 nan 0.000 0.465 28 I N 0.059 120.593 120.570 -0.060 0.000 2.286 28 I HA -0.169 4.000 4.170 -0.002 0.000 0.245 28 I C 2.270 178.298 176.117 -0.149 0.000 1.104 28 I CA 0.504 61.773 61.300 -0.052 0.000 1.397 28 I CB 0.016 38.011 38.000 -0.007 0.000 1.072 28 I HN -0.028 nan 8.210 nan 0.000 0.417 29 L N 0.245 121.338 121.223 -0.217 0.000 2.056 29 L HA -0.199 4.140 4.340 -0.002 0.000 0.207 29 L C 2.501 179.030 176.870 -0.567 0.000 1.078 29 L CA 1.430 55.982 54.840 -0.480 0.000 0.749 29 L CB -0.455 41.362 42.059 -0.403 0.000 0.901 29 L HN 0.215 nan 8.230 nan 0.000 0.433 30 I N -0.291 120.134 120.570 -0.241 0.000 2.226 30 I HA -0.295 3.874 4.170 -0.002 0.000 0.245 30 I C 2.820 178.873 176.117 -0.106 0.000 1.100 30 I CA 0.981 62.223 61.300 -0.097 0.000 1.374 30 I CB -0.257 37.712 38.000 -0.052 0.000 1.057 30 I HN 0.239 nan 8.210 nan 0.000 0.413 31 R N 1.503 121.931 120.500 -0.120 0.000 2.081 31 R HA -0.204 4.135 4.340 -0.002 0.000 0.235 31 R C 2.144 178.369 176.300 -0.126 0.000 1.131 31 R CA 1.669 57.705 56.100 -0.106 0.000 0.960 31 R CB -0.950 29.317 30.300 -0.056 0.000 0.856 31 R HN 0.258 nan 8.270 nan 0.000 0.436 32 L N -0.221 120.900 121.223 -0.170 0.000 1.989 32 L HA -0.098 4.241 4.340 -0.002 0.000 0.211 32 L C 1.878 178.706 176.870 -0.069 0.000 1.071 32 L CA 1.881 56.641 54.840 -0.134 0.000 0.749 32 L CB -0.728 41.163 42.059 -0.280 0.000 0.890 32 L HN 0.176 nan 8.230 nan 0.000 0.431 33 F N -0.125 119.818 119.950 -0.012 0.000 2.186 33 F HA -0.088 4.438 4.527 -0.001 0.000 0.299 33 F C 2.458 178.216 175.800 -0.070 0.000 1.090 33 F CA 0.892 58.875 58.000 -0.028 0.000 1.307 33 F CB -0.964 38.006 39.000 -0.050 0.000 1.019 33 F HN 0.055 nan 8.300 nan 0.000 0.489 34 K N 0.274 120.716 120.400 0.069 0.000 2.097 34 K HA -0.091 4.228 4.320 -0.002 0.000 0.205 34 K C 2.239 178.761 176.600 -0.131 0.000 1.050 34 K CA 1.581 57.850 56.287 -0.030 0.000 0.938 34 K CB -0.416 32.048 32.500 -0.059 0.000 0.718 34 K HN 0.371 nan 8.250 nan 0.000 0.442 35 S N -0.386 115.181 115.700 -0.221 0.000 2.439 35 S HA -0.028 4.441 4.470 -0.002 0.000 0.224 35 S C 0.762 174.891 174.600 -0.785 0.000 1.029 35 S CA 0.217 58.120 58.200 -0.495 0.000 0.946 35 S CB -0.096 62.778 63.200 -0.543 0.000 0.797 35 S HN 0.228 nan 8.310 nan 0.000 0.504 36 H N 1.206 120.158 119.070 -0.197 0.000 2.488 36 H HA 0.332 4.887 4.556 -0.001 0.000 0.237 36 H C -2.516 172.771 175.328 -0.068 0.000 1.395 36 H CA -1.670 54.224 56.048 -0.257 0.000 1.491 36 H CB 1.141 30.561 29.762 -0.570 0.000 1.567 36 H HN 0.243 nan 8.280 nan 0.000 0.508 37 P HA -0.214 nan 4.420 nan 0.000 0.217 37 P C 1.749 179.102 177.300 0.088 0.000 1.148 37 P CA 1.204 64.346 63.100 0.070 0.000 0.828 37 P CB 0.393 32.106 31.700 0.021 0.000 0.783 38 E N 0.124 120.374 120.200 0.083 0.000 2.265 38 E HA -0.176 4.173 4.350 -0.002 0.000 0.196 38 E C 1.350 177.996 176.600 0.078 0.000 0.996 38 E CA 1.995 58.460 56.400 0.107 0.000 0.832 38 E CB -1.599 28.201 29.700 0.168 0.000 0.756 38 E HN 0.332 nan 8.360 nan 0.000 0.491 39 T N -0.441 114.119 114.554 0.011 0.000 2.915 39 T HA -0.094 4.255 4.350 -0.002 0.000 0.269 39 T C 1.930 176.848 174.700 0.363 0.000 1.071 39 T CA 0.845 62.961 62.100 0.026 0.000 1.132 39 T CB -0.321 68.589 68.868 0.071 0.000 0.878 39 T HN 0.121 nan 8.240 nan 0.000 0.479 40 L N 1.426 122.818 121.223 0.281 0.000 2.131 40 L HA 0.036 4.375 4.340 -0.002 0.000 0.210 40 L C 2.267 179.220 176.870 0.140 0.000 1.092 40 L CA 1.650 56.513 54.840 0.038 0.000 0.759 40 L CB -0.793 41.084 42.059 -0.304 0.000 0.903 40 L HN 0.086 nan 8.230 nan 0.000 0.435 41 E N -0.099 120.178 120.200 0.129 0.000 2.265 41 E HA -0.167 4.182 4.350 -0.002 0.000 0.196 41 E C 1.898 178.561 176.600 0.104 0.000 0.996 41 E CA 0.573 57.036 56.400 0.105 0.000 0.832 41 E CB -0.222 29.540 29.700 0.104 0.000 0.756 41 E HN 0.446 nan 8.360 nan 0.000 0.491 42 K N -0.124 120.352 120.400 0.125 0.000 2.439 42 K HA -0.001 4.318 4.320 -0.002 0.000 0.197 42 K C 0.161 176.628 176.600 -0.222 0.000 1.041 42 K CA 0.197 56.454 56.287 -0.050 0.000 0.970 42 K CB -0.124 32.318 32.500 -0.096 0.000 0.773 42 K HN 0.092 nan 8.250 nan 0.000 0.479 43 F N 2.207 122.188 119.950 0.052 0.000 2.308 43 F HA 0.058 4.584 4.527 -0.001 0.000 0.370 43 F C 1.284 177.012 175.800 -0.119 0.000 1.100 43 F CA -1.139 56.838 58.000 -0.038 0.000 1.108 43 F CB 0.886 39.932 39.000 0.076 0.000 1.293 43 F HN 0.001 nan 8.300 nan 0.000 0.478 44 D N 3.099 123.493 120.400 -0.009 0.000 2.178 44 D HA -0.223 4.416 4.640 -0.002 0.000 0.201 44 D C 1.826 178.093 176.300 -0.056 0.000 0.980 44 D CA 1.191 55.174 54.000 -0.027 0.000 0.842 44 D CB -0.170 40.601 40.800 -0.049 0.000 0.948 44 D HN 0.580 nan 8.370 nan 0.000 0.472 45 R N -0.532 119.847 120.500 -0.202 0.000 2.276 45 R HA -0.006 4.333 4.340 -0.002 0.000 0.203 45 R C 0.721 176.870 176.300 -0.252 0.000 1.017 45 R CA 0.593 56.511 56.100 -0.304 0.000 1.010 45 R CB -0.466 29.505 30.300 -0.548 0.000 0.900 45 R HN 0.166 nan 8.270 nan 0.000 0.469 46 F N 0.549 120.523 119.950 0.039 0.000 2.746 46 F HA 0.420 4.946 4.527 -0.002 0.000 0.320 46 F C 1.608 177.264 175.800 -0.241 0.000 1.097 46 F CA -0.942 56.964 58.000 -0.157 0.000 1.195 46 F CB 0.306 39.129 39.000 -0.295 0.000 1.056 46 F HN -0.193 nan 8.300 nan 0.000 0.562 47 K N 0.603 121.029 120.400 0.043 0.000 2.211 47 K HA -0.191 4.128 4.320 -0.002 0.000 0.204 47 K C 1.982 178.577 176.600 -0.009 0.000 1.047 47 K CA 1.558 57.844 56.287 -0.002 0.000 0.935 47 K CB -0.379 32.146 32.500 0.042 0.000 0.728 47 K HN 0.490 nan 8.250 nan 0.000 0.452 48 H N -0.528 118.544 119.070 0.003 0.000 2.555 48 H HA 0.010 4.565 4.556 -0.002 0.000 0.269 48 H C 0.106 175.434 175.328 -0.001 0.000 0.988 48 H CA -0.042 56.007 56.048 0.001 0.000 1.178 48 H CB -0.083 29.683 29.762 0.007 0.000 1.373 48 H HN -0.057 nan 8.280 nan 0.000 0.588 49 L N 2.615 123.543 121.223 -0.492 0.000 2.361 49 L HA 0.094 4.433 4.340 -0.002 0.000 0.278 49 L C 1.154 177.920 176.870 -0.173 0.000 1.113 49 L CA 0.275 54.887 54.840 -0.380 0.000 0.849 49 L CB 1.436 43.262 42.059 -0.389 0.000 1.155 49 L HN 0.090 nan 8.230 nan 0.000 0.452 50 K N 1.046 121.390 120.400 -0.094 0.000 2.370 50 K HA 0.201 4.520 4.320 -0.002 0.000 0.194 50 K C 0.419 176.993 176.600 -0.044 0.000 1.070 50 K CA 0.439 56.694 56.287 -0.053 0.000 0.998 50 K CB 0.764 33.253 32.500 -0.018 0.000 0.911 50 K HN 0.781 nan 8.250 nan 0.000 0.533 51 T N -2.941 111.586 114.554 -0.045 0.000 2.887 51 T HA 0.233 4.582 4.350 -0.002 0.000 0.292 51 T C 0.968 175.646 174.700 -0.037 0.000 1.087 51 T CA -0.758 61.322 62.100 -0.033 0.000 1.009 51 T CB 2.464 71.319 68.868 -0.022 0.000 1.203 51 T HN 0.033 nan 8.240 nan 0.000 0.518 52 E N 0.587 120.770 120.200 -0.029 0.000 2.118 52 E HA -0.138 4.211 4.350 -0.002 0.000 0.195 52 E C 2.182 178.763 176.600 -0.032 0.000 0.992 52 E CA 1.551 57.934 56.400 -0.028 0.000 0.804 52 E CB -0.594 29.091 29.700 -0.025 0.000 0.741 52 E HN 0.752 nan 8.360 nan 0.000 0.458 53 A N 0.817 123.620 122.820 -0.028 0.000 1.902 53 A HA -0.232 4.087 4.320 -0.002 0.000 0.217 53 A C 2.061 179.630 177.584 -0.024 0.000 1.181 53 A CA 1.711 53.733 52.037 -0.024 0.000 0.623 53 A CB -0.584 18.406 19.000 -0.018 0.000 0.818 53 A HN 0.396 nan 8.150 nan 0.000 0.443 54 E N -0.903 119.281 120.200 -0.026 0.000 2.077 54 E HA -0.162 4.187 4.350 -0.002 0.000 0.193 54 E C 2.099 178.671 176.600 -0.047 0.000 0.989 54 E CA 1.329 57.714 56.400 -0.025 0.000 0.800 54 E CB -0.179 29.504 29.700 -0.029 0.000 0.746 54 E HN 0.663 nan 8.360 nan 0.000 0.452 55 M N 0.165 119.726 119.600 -0.065 0.000 2.086 55 M HA -0.196 4.283 4.480 -0.002 0.000 0.261 55 M C 2.150 178.407 176.300 -0.072 0.000 1.067 55 M CA 1.550 56.798 55.300 -0.087 0.000 1.116 55 M CB -0.097 32.461 32.600 -0.069 0.000 1.348 55 M HN -0.074 nan 8.290 nan 0.000 0.407 56 K N 0.039 120.408 120.400 -0.052 0.000 2.147 56 K HA -0.092 4.227 4.320 -0.002 0.000 0.205 56 K C 1.780 178.359 176.600 -0.035 0.000 1.049 56 K CA 1.378 57.636 56.287 -0.047 0.000 0.936 56 K CB -0.190 32.286 32.500 -0.040 0.000 0.722 56 K HN 0.309 nan 8.250 nan 0.000 0.446 57 A N 0.701 123.507 122.820 -0.024 0.000 2.208 57 A HA 0.017 4.336 4.320 -0.002 0.000 0.209 57 A C 0.951 178.539 177.584 0.006 0.000 1.161 57 A CA 0.077 52.109 52.037 -0.007 0.000 0.782 57 A CB 0.154 19.154 19.000 0.000 0.000 0.816 57 A HN 0.116 nan 8.150 nan 0.000 0.477 58 S N 0.140 115.838 115.700 -0.004 0.000 2.448 58 S HA 0.228 4.697 4.470 -0.002 0.000 0.279 58 S C 1.077 175.697 174.600 0.034 0.000 1.195 58 S CA -0.330 57.885 58.200 0.025 0.000 1.051 58 S CB 0.604 63.807 63.200 0.005 0.000 0.948 58 S HN 0.396 nan 8.310 nan 0.000 0.493 59 E N 3.787 124.024 120.200 0.061 0.000 2.085 59 E HA -0.139 4.210 4.350 -0.002 0.000 0.194 59 E C 1.347 178.010 176.600 0.104 0.000 0.994 59 E CA 1.532 57.971 56.400 0.066 0.000 0.801 59 E CB -0.145 29.594 29.700 0.065 0.000 0.743 59 E HN 0.779 nan 8.360 nan 0.000 0.453 60 D N -0.330 120.167 120.400 0.163 0.000 2.117 60 D HA -0.127 4.512 4.640 -0.002 0.000 0.198 60 D C 2.173 178.683 176.300 0.351 0.000 0.982 60 D CA 0.656 54.819 54.000 0.271 0.000 0.828 60 D CB -0.197 40.809 40.800 0.342 0.000 0.967 60 D HN 0.256 nan 8.370 nan 0.000 0.464 61 L N 0.647 121.961 121.223 0.152 0.000 2.046 61 L HA -0.191 4.148 4.340 -0.002 0.000 0.208 61 L C 2.376 179.208 176.870 -0.063 0.000 1.077 61 L CA 1.577 56.240 54.840 -0.296 0.000 0.747 61 L CB -0.176 41.554 42.059 -0.548 0.000 0.896 61 L HN -0.084 nan 8.230 nan 0.000 0.432 62 K N -0.165 120.230 120.400 -0.007 0.000 2.097 62 K HA -0.203 4.116 4.320 -0.002 0.000 0.205 62 K C 2.117 178.750 176.600 0.055 0.000 1.050 62 K CA 1.449 57.740 56.287 0.007 0.000 0.938 62 K CB 0.030 32.534 32.500 0.007 0.000 0.718 62 K HN 0.254 nan 8.250 nan 0.000 0.442 63 K N -0.850 119.614 120.400 0.107 0.000 2.057 63 K HA -0.199 4.120 4.320 -0.002 0.000 0.207 63 K C 2.179 178.881 176.600 0.169 0.000 1.049 63 K CA 1.685 58.049 56.287 0.128 0.000 0.931 63 K CB -0.275 32.313 32.500 0.148 0.000 0.714 63 K HN 0.279 nan 8.250 nan 0.000 0.440 64 H N 0.243 119.406 119.070 0.155 0.000 2.353 64 H HA -0.051 4.504 4.556 -0.002 0.000 0.300 64 H C 2.000 177.402 175.328 0.124 0.000 1.090 64 H CA 1.841 58.007 56.048 0.197 0.000 1.327 64 H CB -0.489 29.491 29.762 0.363 0.000 1.383 64 H HN 0.263 nan 8.280 nan 0.000 0.508 65 G N -0.168 108.653 108.800 0.036 0.000 2.469 65 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.219 65 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.219 65 G C 1.827 176.705 174.900 -0.035 0.000 1.150 65 G CA 1.419 46.499 45.100 -0.033 0.000 0.763 65 G HN 0.391 nan 8.290 nan 0.000 0.561 66 V N 0.684 120.594 119.914 -0.006 0.000 2.358 66 V HA -0.162 3.957 4.120 -0.002 0.000 0.246 66 V C 3.131 179.226 176.094 0.002 0.000 1.047 66 V CA 2.292 64.594 62.300 0.005 0.000 1.035 66 V CB -0.901 30.935 31.823 0.021 0.000 0.658 66 V HN 0.391 nan 8.190 nan 0.000 0.452 67 T N 0.188 114.730 114.554 -0.019 0.000 2.684 67 T HA -0.184 4.165 4.350 -0.002 0.000 0.267 67 T C 1.968 176.640 174.700 -0.047 0.000 1.036 67 T CA 1.786 63.873 62.100 -0.022 0.000 1.148 67 T CB -0.266 68.591 68.868 -0.018 0.000 0.863 67 T HN 0.276 nan 8.240 nan 0.000 0.436 68 V N 1.479 121.308 119.914 -0.142 0.000 2.255 68 V HA -0.125 3.994 4.120 -0.002 0.000 0.247 68 V C 2.483 178.589 176.094 0.019 0.000 1.051 68 V CA 1.589 63.849 62.300 -0.067 0.000 1.018 68 V CB -0.628 31.146 31.823 -0.081 0.000 0.641 68 V HN 0.446 nan 8.190 nan 0.000 0.445 69 L N -0.584 120.670 121.223 0.051 0.000 2.217 69 L HA -0.105 4.234 4.340 -0.002 0.000 0.211 69 L C 2.573 179.576 176.870 0.222 0.000 1.107 69 L CA 1.407 56.349 54.840 0.171 0.000 0.783 69 L CB -0.865 41.259 42.059 0.108 0.000 0.919 69 L HN 0.385 nan 8.230 nan 0.000 0.442 70 T N 0.188 114.816 114.554 0.122 0.000 2.708 70 T HA -0.166 4.183 4.350 -0.002 0.000 0.266 70 T C 2.048 176.795 174.700 0.078 0.000 1.037 70 T CA 1.431 63.597 62.100 0.109 0.000 1.146 70 T CB -0.147 68.762 68.868 0.068 0.000 0.865 70 T HN 0.442 nan 8.240 nan 0.000 0.435 71 A N 1.163 124.014 122.820 0.052 0.000 1.898 71 A HA 0.016 4.335 4.320 -0.002 0.000 0.216 71 A C 2.239 179.799 177.584 -0.039 0.000 1.181 71 A CA 1.194 53.245 52.037 0.025 0.000 0.620 71 A CB -0.815 18.213 19.000 0.046 0.000 0.819 71 A HN 0.390 nan 8.150 nan 0.000 0.442 72 L N 0.160 121.335 121.223 -0.081 0.000 2.083 72 L HA -0.015 4.324 4.340 -0.002 0.000 0.209 72 L C 2.385 179.027 176.870 -0.381 0.000 1.083 72 L CA 2.222 56.903 54.840 -0.266 0.000 0.752 72 L CB -1.021 40.876 42.059 -0.271 0.000 0.899 72 L HN 0.309 nan 8.230 nan 0.000 0.433 73 G N -1.220 107.439 108.800 -0.234 0.000 2.418 73 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.217 73 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.217 73 G C 1.614 176.374 174.900 -0.234 0.000 1.158 73 G CA 0.717 45.580 45.100 -0.395 0.000 0.771 73 G HN 0.610 nan 8.290 nan 0.000 0.545 74 A N 0.584 123.353 122.820 -0.086 0.000 1.940 74 A HA 0.035 4.354 4.320 -0.002 0.000 0.219 74 A C 2.381 179.917 177.584 -0.081 0.000 1.176 74 A CA 1.277 53.281 52.037 -0.054 0.000 0.631 74 A CB -0.310 18.686 19.000 -0.008 0.000 0.814 74 A HN 0.396 nan 8.150 nan 0.000 0.446 75 I N -0.572 119.932 120.570 -0.109 0.000 2.233 75 I HA -0.209 3.960 4.170 -0.002 0.000 0.243 75 I C 2.309 178.376 176.117 -0.082 0.000 1.093 75 I CA 0.935 62.196 61.300 -0.065 0.000 1.380 75 I CB -0.266 37.681 38.000 -0.088 0.000 1.067 75 I HN 0.272 nan 8.210 nan 0.000 0.413 76 L N 0.453 121.547 121.223 -0.214 0.000 2.079 76 L HA -0.225 4.115 4.340 -0.002 0.000 0.210 76 L C 2.328 179.073 176.870 -0.210 0.000 1.081 76 L CA 1.464 56.200 54.840 -0.172 0.000 0.752 76 L CB -0.572 41.248 42.059 -0.399 0.000 0.896 76 L HN 0.180 nan 8.230 nan 0.000 0.433 77 K N -0.242 120.031 120.400 -0.212 0.000 2.362 77 K HA -0.100 4.219 4.320 -0.002 0.000 0.200 77 K C 1.683 178.157 176.600 -0.209 0.000 1.046 77 K CA 0.541 56.725 56.287 -0.172 0.000 0.952 77 K CB 0.101 32.540 32.500 -0.102 0.000 0.753 77 K HN 0.113 nan 8.250 nan 0.000 0.466 78 K N 0.856 121.135 120.400 -0.201 0.000 2.486 78 K HA 0.002 4.321 4.320 -0.002 0.000 0.194 78 K C 0.033 176.418 176.600 -0.359 0.000 1.033 78 K CA 0.384 56.558 56.287 -0.188 0.000 1.004 78 K CB 0.084 32.555 32.500 -0.049 0.000 0.798 78 K HN 0.063 nan 8.250 nan 0.000 0.495 79 K N -0.143 119.780 120.400 -0.794 0.000 3.148 79 K HA -0.253 4.066 4.320 -0.002 0.000 0.267 79 K C 0.692 176.770 176.600 -0.870 0.000 0.996 79 K CA 0.324 55.600 56.287 -1.685 0.000 0.737 79 K CB -1.883 29.851 32.500 -1.277 0.000 1.308 79 K HN 0.487 nan 8.250 nan 0.000 0.470 80 G N -0.628 107.904 108.800 -0.447 0.000 2.254 80 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.225 80 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.225 80 G C -0.149 174.303 174.900 -0.746 0.000 1.003 80 G CA 0.219 45.114 45.100 -0.342 0.000 0.622 80 G HN 0.531 nan 8.290 nan 0.000 0.507 81 H N 1.302 120.123 119.070 -0.415 0.000 2.553 81 H HA 0.473 5.028 4.556 -0.002 0.000 0.222 81 H C 1.268 176.488 175.328 -0.181 0.000 1.779 81 H CA 0.400 56.274 56.048 -0.291 0.000 1.241 81 H CB -0.458 29.190 29.762 -0.190 0.000 1.647 81 H HN 0.764 nan 8.280 nan 0.000 0.523 82 H N -0.213 118.870 119.070 0.021 0.000 2.662 82 H HA 0.078 4.633 4.556 -0.001 0.000 0.268 82 H C 0.800 176.142 175.328 0.022 0.000 1.152 82 H CA -0.146 55.912 56.048 0.018 0.000 1.072 82 H CB 0.669 30.443 29.762 0.021 0.000 1.660 82 H HN 0.406 nan 8.280 nan 0.000 0.584 83 E N 2.142 122.449 120.200 0.177 0.000 2.065 83 E HA -0.260 4.090 4.350 -0.002 0.000 0.201 83 E C 2.048 178.710 176.600 0.103 0.000 1.016 83 E CA 1.551 58.031 56.400 0.133 0.000 0.818 83 E CB -0.647 29.089 29.700 0.061 0.000 0.749 83 E HN 0.483 nan 8.360 nan 0.000 0.453 84 A N 1.424 124.294 122.820 0.082 0.000 1.902 84 A HA -0.203 4.116 4.320 -0.002 0.000 0.217 84 A C 2.050 179.675 177.584 0.068 0.000 1.181 84 A CA 1.883 53.959 52.037 0.063 0.000 0.623 84 A CB -0.458 18.571 19.000 0.048 0.000 0.818 84 A HN 0.266 nan 8.150 nan 0.000 0.443 85 E N -0.837 119.412 120.200 0.081 0.000 2.158 85 E HA -0.035 4.314 4.350 -0.002 0.000 0.191 85 E C 1.780 178.423 176.600 0.071 0.000 0.982 85 E CA 0.653 57.097 56.400 0.072 0.000 0.823 85 E CB -0.181 29.561 29.700 0.070 0.000 0.766 85 E HN 0.474 nan 8.360 nan 0.000 0.468 86 L N 0.893 122.159 121.223 0.071 0.000 2.131 86 L HA -0.019 4.320 4.340 -0.002 0.000 0.206 86 L C 1.973 178.869 176.870 0.042 0.000 1.087 86 L CA 1.591 56.449 54.840 0.030 0.000 0.767 86 L CB -0.257 41.788 42.059 -0.024 0.000 0.917 86 L HN -0.074 nan 8.230 nan 0.000 0.441 87 K N 0.183 120.617 120.400 0.058 0.000 2.009 87 K HA -0.141 4.178 4.320 -0.002 0.000 0.210 87 K C -0.499 176.148 176.600 0.078 0.000 1.049 87 K CA 2.004 58.329 56.287 0.062 0.000 0.929 87 K CB -1.380 31.154 32.500 0.057 0.000 0.714 87 K HN 0.279 nan 8.250 nan 0.000 0.440 88 P HA -0.111 nan 4.420 nan 0.000 0.218 88 P C 1.728 179.108 177.300 0.134 0.000 1.149 88 P CA 0.811 63.966 63.100 0.092 0.000 0.817 88 P CB -0.035 31.715 31.700 0.083 0.000 0.785 89 L N -0.789 120.518 121.223 0.140 0.000 2.056 89 L HA -0.149 4.190 4.340 -0.002 0.000 0.207 89 L C 2.288 179.311 176.870 0.254 0.000 1.078 89 L CA 1.810 56.768 54.840 0.196 0.000 0.749 89 L CB -0.907 41.225 42.059 0.123 0.000 0.901 89 L HN -0.025 nan 8.230 nan 0.000 0.433 90 A N -0.583 122.341 122.820 0.175 0.000 1.902 90 A HA -0.311 4.008 4.320 -0.002 0.000 0.217 90 A C 2.161 179.905 177.584 0.266 0.000 1.181 90 A CA 1.959 54.159 52.037 0.272 0.000 0.623 90 A CB -0.583 18.529 19.000 0.187 0.000 0.818 90 A HN 0.576 nan 8.150 nan 0.000 0.443 91 Q N 0.439 120.337 119.800 0.164 0.000 2.050 91 Q HA -0.177 4.162 4.340 -0.002 0.000 0.202 91 Q C 2.134 178.173 176.000 0.064 0.000 0.980 91 Q CA 2.485 58.343 55.803 0.091 0.000 0.840 91 Q CB -0.266 28.512 28.738 0.067 0.000 0.898 91 Q HN 0.742 nan 8.270 nan 0.000 0.424 92 S N -1.112 114.660 115.700 0.120 0.000 2.447 92 S HA -0.136 4.333 4.470 -0.002 0.000 0.233 92 S C 0.944 175.497 174.600 -0.078 0.000 1.006 92 S CA 1.110 59.329 58.200 0.031 0.000 0.957 92 S CB -0.292 62.944 63.200 0.060 0.000 0.773 92 S HN 0.549 nan 8.310 nan 0.000 0.507 93 H N 0.243 119.338 119.070 0.041 0.000 2.586 93 H HA 0.635 5.190 4.556 -0.001 0.000 0.273 93 H C 1.643 176.815 175.328 -0.259 0.000 0.997 93 H CA 0.386 56.440 56.048 0.009 0.000 1.177 93 H CB 0.394 30.284 29.762 0.213 0.000 1.471 93 H HN 0.550 nan 8.280 nan 0.000 0.538 94 A N -0.684 121.974 122.820 -0.270 0.000 2.312 94 A HA 0.095 4.415 4.320 -0.002 0.000 0.215 94 A C 1.920 179.212 177.584 -0.487 0.000 1.256 94 A CA 0.878 52.533 52.037 -0.638 0.000 0.966 94 A CB 0.171 18.906 19.000 -0.443 0.000 1.053 94 A HN 0.408 nan 8.150 nan 0.000 0.510 95 T N -2.921 111.469 114.554 -0.274 0.000 3.221 95 T HA 0.145 4.494 4.350 -0.002 0.000 0.250 95 T C 1.763 176.351 174.700 -0.186 0.000 0.988 95 T CA 0.934 62.910 62.100 -0.206 0.000 1.163 95 T CB -0.211 68.589 68.868 -0.113 0.000 1.098 95 T HN 0.013 nan 8.240 nan 0.000 0.422 96 K N 2.050 122.358 120.400 -0.153 0.000 1.987 96 K HA 0.049 4.368 4.320 -0.002 0.000 0.216 96 K C 0.484 176.979 176.600 -0.176 0.000 1.051 96 K CA 1.751 57.954 56.287 -0.140 0.000 0.942 96 K CB -0.202 32.222 32.500 -0.125 0.000 0.722 96 K HN 0.593 nan 8.250 nan 0.000 0.444 97 D N -0.449 119.815 120.400 -0.226 0.000 2.340 97 D HA 0.101 4.740 4.640 -0.002 0.000 0.240 97 D C -0.824 175.285 176.300 -0.319 0.000 1.001 97 D CA -0.547 53.303 54.000 -0.249 0.000 0.888 97 D CB 1.636 42.274 40.800 -0.269 0.000 1.310 97 D HN -0.061 nan 8.370 nan 0.000 0.474 98 K N 2.723 122.927 120.400 -0.326 0.000 2.419 98 K HA 0.217 4.537 4.320 -0.002 0.000 0.244 98 K C -1.275 175.170 176.600 -0.259 0.000 1.045 98 K CA -0.487 55.494 56.287 -0.510 0.000 1.004 98 K CB 0.218 32.422 32.500 -0.493 0.000 1.376 98 K HN 0.311 nan 8.250 nan 0.000 0.460 99 I N 6.026 126.514 120.570 -0.138 0.000 2.328 99 I HA 0.311 4.480 4.170 -0.002 0.000 0.287 99 I C -2.235 174.022 176.117 0.233 0.000 1.012 99 I CA -3.092 58.273 61.300 0.109 0.000 1.195 99 I CB 0.729 38.914 38.000 0.309 0.000 1.350 99 I HN 0.343 nan 8.210 nan 0.000 0.464 100 P HA 0.184 nan 4.420 nan 0.000 0.269 100 P C 1.316 178.651 177.300 0.058 0.000 1.215 100 P CA -0.353 62.758 63.100 0.018 0.000 0.780 100 P CB 1.245 32.756 31.700 -0.315 0.000 0.898 101 I N 0.927 121.528 120.570 0.052 0.000 2.335 101 I HA -0.225 3.944 4.170 -0.002 0.000 0.251 101 I C 2.079 178.137 176.117 -0.099 0.000 1.129 101 I CA 1.741 63.024 61.300 -0.028 0.000 1.402 101 I CB -1.137 36.809 38.000 -0.089 0.000 1.069 101 I HN 0.461 nan 8.210 nan 0.000 0.424 102 K N 1.044 121.340 120.400 -0.174 0.000 2.074 102 K HA -0.203 4.116 4.320 -0.002 0.000 0.209 102 K C 2.169 178.489 176.600 -0.467 0.000 1.048 102 K CA 1.776 57.862 56.287 -0.336 0.000 0.926 102 K CB -0.527 31.785 32.500 -0.313 0.000 0.713 102 K HN 0.395 nan 8.250 nan 0.000 0.444 103 Y N -0.232 119.856 120.300 -0.353 0.000 2.373 103 Y HA -0.081 4.469 4.550 -0.001 0.000 0.293 103 Y C 1.810 177.688 175.900 -0.036 0.000 1.129 103 Y CA 0.173 58.160 58.100 -0.188 0.000 1.226 103 Y CB 0.115 38.628 38.460 0.088 0.000 1.000 103 Y HN -0.013 nan 8.280 nan 0.000 0.549 104 L N -0.137 121.169 121.223 0.137 0.000 2.217 104 L HA -0.167 4.172 4.340 -0.002 0.000 0.211 104 L C 2.021 178.953 176.870 0.103 0.000 1.107 104 L CA 1.084 56.015 54.840 0.152 0.000 0.783 104 L CB -0.382 41.744 42.059 0.112 0.000 0.919 104 L HN 0.286 nan 8.230 nan 0.000 0.442 105 E N 0.176 120.365 120.200 -0.019 0.000 2.077 105 E HA -0.192 4.157 4.350 -0.002 0.000 0.193 105 E C 2.194 178.858 176.600 0.106 0.000 0.989 105 E CA 1.293 57.685 56.400 -0.013 0.000 0.800 105 E CB -0.123 29.503 29.700 -0.123 0.000 0.746 105 E HN 0.460 nan 8.360 nan 0.000 0.452 106 F N 0.584 120.533 119.950 -0.001 0.000 2.134 106 F HA -0.162 4.365 4.527 -0.001 0.000 0.299 106 F C 2.503 178.326 175.800 0.039 0.000 1.097 106 F CA 0.226 58.162 58.000 -0.107 0.000 1.264 106 F CB -0.052 38.714 39.000 -0.390 0.000 1.001 106 F HN 0.037 nan 8.300 nan 0.000 0.479 107 I N -0.658 120.063 120.570 0.251 0.000 2.546 107 I HA -0.244 3.925 4.170 -0.002 0.000 0.255 107 I C 2.261 178.472 176.117 0.157 0.000 1.163 107 I CA 0.853 62.261 61.300 0.181 0.000 1.457 107 I CB -0.106 37.998 38.000 0.173 0.000 1.092 107 I HN 0.013 nan 8.210 nan 0.000 0.434 108 S N 0.658 116.454 115.700 0.161 0.000 2.368 108 S HA -0.225 4.244 4.470 -0.002 0.000 0.225 108 S C 1.714 176.412 174.600 0.164 0.000 1.030 108 S CA 1.569 59.856 58.200 0.144 0.000 0.999 108 S CB -0.277 63.006 63.200 0.138 0.000 0.844 108 S HN 0.522 nan 8.310 nan 0.000 0.459 109 E N 1.278 121.590 120.200 0.187 0.000 2.085 109 E HA -0.132 4.218 4.350 -0.002 0.000 0.194 109 E C 2.375 179.092 176.600 0.197 0.000 0.994 109 E CA 1.053 57.571 56.400 0.197 0.000 0.801 109 E CB -0.284 29.553 29.700 0.228 0.000 0.743 109 E HN 0.513 nan 8.360 nan 0.000 0.453 110 A N 1.180 124.104 122.820 0.173 0.000 1.908 110 A HA -0.196 4.123 4.320 -0.002 0.000 0.218 110 A C 2.191 179.869 177.584 0.156 0.000 1.181 110 A CA 1.212 53.331 52.037 0.137 0.000 0.627 110 A CB -0.627 18.418 19.000 0.075 0.000 0.818 110 A HN 0.149 nan 8.150 nan 0.000 0.445 111 I N -0.579 120.077 120.570 0.143 0.000 2.179 111 I HA -0.266 3.903 4.170 -0.002 0.000 0.242 111 I C 2.290 178.500 176.117 0.155 0.000 1.088 111 I CA 1.443 62.825 61.300 0.137 0.000 1.357 111 I CB -0.313 37.771 38.000 0.139 0.000 1.051 111 I HN 0.291 nan 8.210 nan 0.000 0.409 112 I N -0.094 120.604 120.570 0.213 0.000 2.286 112 I HA -0.334 3.835 4.170 -0.002 0.000 0.248 112 I C 2.624 178.918 176.117 0.295 0.000 1.115 112 I CA 1.478 62.959 61.300 0.303 0.000 1.392 112 I CB -0.499 37.687 38.000 0.311 0.000 1.065 112 I HN 0.268 nan 8.210 nan 0.000 0.418 113 H N 0.389 119.558 119.070 0.165 0.000 2.321 113 H HA -0.146 4.409 4.556 -0.002 0.000 0.300 113 H C 2.142 177.544 175.328 0.122 0.000 1.087 113 H CA 2.066 58.202 56.048 0.148 0.000 1.319 113 H CB -0.059 29.757 29.762 0.089 0.000 1.379 113 H HN 0.054 nan 8.280 nan 0.000 0.501 114 V N 0.520 120.495 119.914 0.102 0.000 2.358 114 V HA -0.208 3.911 4.120 -0.002 0.000 0.246 114 V C 2.641 178.685 176.094 -0.083 0.000 1.047 114 V CA 1.649 63.943 62.300 -0.010 0.000 1.035 114 V CB -0.551 31.295 31.823 0.038 0.000 0.658 114 V HN 0.410 nan 8.190 nan 0.000 0.452 115 L N -0.344 120.829 121.223 -0.084 0.000 2.083 115 L HA -0.227 4.112 4.340 -0.002 0.000 0.209 115 L C 2.590 179.335 176.870 -0.208 0.000 1.083 115 L CA 2.093 56.781 54.840 -0.254 0.000 0.752 115 L CB -0.780 40.803 42.059 -0.793 0.000 0.899 115 L HN 0.471 nan 8.230 nan 0.000 0.433 116 H N -0.626 118.396 119.070 -0.080 0.000 2.395 116 H HA -0.073 4.482 4.556 -0.001 0.000 0.299 116 H C 2.377 177.670 175.328 -0.058 0.000 1.070 116 H CA 1.560 57.684 56.048 0.126 0.000 1.356 116 H CB 0.189 30.057 29.762 0.178 0.000 1.401 116 H HN 0.087 nan 8.280 nan 0.000 0.524 117 S N -0.147 115.375 115.700 -0.298 0.000 2.368 117 S HA -0.053 4.416 4.470 -0.002 0.000 0.224 117 S C 2.021 176.406 174.600 -0.359 0.000 1.029 117 S CA 1.265 59.251 58.200 -0.357 0.000 0.988 117 S CB 0.011 63.024 63.200 -0.311 0.000 0.838 117 S HN 0.476 nan 8.310 nan 0.000 0.462 118 R N -0.247 120.001 120.500 -0.420 0.000 2.156 118 R HA 0.137 4.476 4.340 -0.002 0.000 0.207 118 R C 0.250 176.112 176.300 -0.730 0.000 1.040 118 R CA 0.717 56.432 56.100 -0.642 0.000 1.013 118 R CB 0.120 29.877 30.300 -0.906 0.000 0.931 118 R HN 0.408 nan 8.270 nan 0.000 0.465 119 H N -0.192 118.803 119.070 -0.125 0.000 2.591 119 H HA 0.199 4.754 4.556 -0.001 0.000 0.241 119 H C -1.968 173.360 175.328 -0.002 0.000 1.292 119 H CA -1.704 54.305 56.048 -0.065 0.000 1.022 119 H CB 0.881 30.600 29.762 -0.072 0.000 1.875 119 H HN 0.089 nan 8.280 nan 0.000 0.570 120 P HA -0.115 nan 4.420 nan 0.000 0.216 120 P C 1.848 179.219 177.300 0.119 0.000 1.150 120 P CA 1.222 64.333 63.100 0.017 0.000 0.837 120 P CB -0.065 31.554 31.700 -0.136 0.000 0.786 121 G N -0.417 108.438 108.800 0.092 0.000 2.498 121 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.219 121 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.219 121 G C 1.410 176.399 174.900 0.148 0.000 1.119 121 G CA 0.410 45.570 45.100 0.101 0.000 0.766 121 G HN 0.284 nan 8.290 nan 0.000 0.552 122 N N -0.929 117.895 118.700 0.206 0.000 2.200 122 N HA 0.149 4.889 4.740 -0.002 0.000 0.224 122 N C -0.947 174.789 175.510 0.377 0.000 1.179 122 N CA -0.245 52.961 53.050 0.259 0.000 0.877 122 N CB 0.828 39.431 38.487 0.194 0.000 1.072 122 N HN 0.187 nan 8.380 nan 0.000 0.519 123 F N 1.029 121.060 119.950 0.133 0.000 2.593 123 F HA 0.449 4.975 4.527 -0.002 0.000 0.336 123 F C 0.707 176.595 175.800 0.146 0.000 1.491 123 F CA -0.953 57.134 58.000 0.145 0.000 1.114 123 F CB 0.129 39.235 39.000 0.176 0.000 1.468 123 F HN -0.180 nan 8.300 nan 0.000 0.579 124 G N 0.632 109.462 108.800 0.049 0.000 2.494 124 G HA2 0.412 4.371 3.960 -0.002 0.000 0.270 124 G HA3 0.412 4.371 3.960 -0.002 0.000 0.270 124 G C 1.065 175.876 174.900 -0.148 0.000 1.423 124 G CA -0.001 45.089 45.100 -0.017 0.000 1.055 124 G HN 0.496 nan 8.290 nan 0.000 0.536 125 A N -0.683 122.076 122.820 -0.103 0.000 1.902 125 A HA -0.062 4.257 4.320 -0.002 0.000 0.217 125 A C 2.001 179.498 177.584 -0.144 0.000 1.181 125 A CA 2.330 54.288 52.037 -0.130 0.000 0.623 125 A CB -0.543 18.409 19.000 -0.080 0.000 0.818 125 A HN 0.484 nan 8.150 nan 0.000 0.443 126 D N -0.094 120.244 120.400 -0.103 0.000 2.144 126 D HA -0.007 4.632 4.640 -0.002 0.000 0.200 126 D C 2.190 178.423 176.300 -0.112 0.000 0.978 126 D CA 1.496 55.443 54.000 -0.088 0.000 0.833 126 D CB -0.361 40.406 40.800 -0.054 0.000 0.961 126 D HN 0.427 nan 8.370 nan 0.000 0.470 127 A N 0.487 123.225 122.820 -0.136 0.000 1.929 127 A HA -0.171 4.149 4.320 -0.002 0.000 0.216 127 A C 2.099 179.481 177.584 -0.337 0.000 1.176 127 A CA 1.128 53.091 52.037 -0.124 0.000 0.628 127 A CB -0.487 18.530 19.000 0.027 0.000 0.816 127 A HN 0.175 nan 8.150 nan 0.000 0.444 128 Q N -0.564 118.836 119.800 -0.667 0.000 2.084 128 Q HA -0.105 4.234 4.340 -0.002 0.000 0.202 128 Q C 2.199 178.051 176.000 -0.247 0.000 0.978 128 Q CA 1.301 56.690 55.803 -0.690 0.000 0.844 128 Q CB -0.449 27.942 28.738 -0.578 0.000 0.898 128 Q HN 0.674 nan 8.270 nan 0.000 0.426 129 G N 0.682 109.367 108.800 -0.191 0.000 2.421 129 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.216 129 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.216 129 G C 1.491 176.329 174.900 -0.103 0.000 1.171 129 G CA 0.880 45.910 45.100 -0.117 0.000 0.775 129 G HN 0.424 nan 8.290 nan 0.000 0.543 130 A N 0.226 122.982 122.820 -0.107 0.000 1.902 130 A HA 0.008 4.327 4.320 -0.002 0.000 0.217 130 A C 2.332 179.857 177.584 -0.099 0.000 1.181 130 A CA 2.276 54.239 52.037 -0.123 0.000 0.623 130 A CB -0.375 18.566 19.000 -0.099 0.000 0.818 130 A HN 0.390 nan 8.150 nan 0.000 0.443 131 M N 0.629 120.234 119.600 0.009 0.000 2.132 131 M HA -0.119 4.360 4.480 -0.002 0.000 0.263 131 M C 1.795 178.126 176.300 0.051 0.000 1.065 131 M CA 1.953 57.312 55.300 0.098 0.000 1.122 131 M CB -0.799 32.000 32.600 0.331 0.000 1.365 131 M HN 0.593 nan 8.290 nan 0.000 0.411 132 N N -0.058 118.659 118.700 0.028 0.000 2.104 132 N HA -0.213 4.526 4.740 -0.002 0.000 0.190 132 N C 1.577 177.080 175.510 -0.011 0.000 1.024 132 N CA 1.525 54.589 53.050 0.022 0.000 0.853 132 N CB -0.014 38.474 38.487 0.002 0.000 1.008 132 N HN 0.470 nan 8.380 nan 0.000 0.424 133 K N 0.401 120.764 120.400 -0.062 0.000 2.057 133 K HA -0.063 4.256 4.320 -0.002 0.000 0.207 133 K C 2.151 178.688 176.600 -0.104 0.000 1.049 133 K CA 1.238 57.467 56.287 -0.096 0.000 0.931 133 K CB -0.145 32.259 32.500 -0.160 0.000 0.714 133 K HN 0.206 nan 8.250 nan 0.000 0.440 134 A N 1.371 124.101 122.820 -0.150 0.000 1.930 134 A HA -0.096 4.223 4.320 -0.002 0.000 0.217 134 A C 2.086 179.700 177.584 0.048 0.000 1.175 134 A CA 1.144 53.113 52.037 -0.113 0.000 0.627 134 A CB -0.521 18.390 19.000 -0.147 0.000 0.815 134 A HN 0.148 nan 8.150 nan 0.000 0.443 135 L N -0.903 120.348 121.223 0.047 0.000 2.156 135 L HA -0.135 4.204 4.340 -0.002 0.000 0.208 135 L C 2.500 179.460 176.870 0.150 0.000 1.095 135 L CA 1.150 56.055 54.840 0.109 0.000 0.770 135 L CB -0.565 41.544 42.059 0.083 0.000 0.914 135 L HN 0.462 nan 8.230 nan 0.000 0.439 136 E N 0.262 120.507 120.200 0.075 0.000 2.051 136 E HA -0.255 4.094 4.350 -0.002 0.000 0.192 136 E C 2.134 178.764 176.600 0.049 0.000 0.991 136 E CA 1.108 57.535 56.400 0.046 0.000 0.799 136 E CB -0.123 29.584 29.700 0.011 0.000 0.748 136 E HN 0.246 nan 8.360 nan 0.000 0.449 137 L N 0.734 122.000 121.223 0.072 0.000 2.046 137 L HA -0.171 4.168 4.340 -0.002 0.000 0.208 137 L C 2.141 179.087 176.870 0.126 0.000 1.077 137 L CA 1.542 56.447 54.840 0.108 0.000 0.747 137 L CB -0.559 41.603 42.059 0.172 0.000 0.896 137 L HN 0.115 nan 8.230 nan 0.000 0.432 138 F N 0.210 120.153 119.950 -0.011 0.000 2.095 138 F HA -0.253 4.274 4.527 -0.001 0.000 0.298 138 F C 2.508 178.230 175.800 -0.129 0.000 1.104 138 F CA 1.796 59.726 58.000 -0.117 0.000 1.232 138 F CB -0.210 38.720 39.000 -0.117 0.000 0.987 138 F HN -0.008 nan 8.300 nan 0.000 0.475 139 R N 0.367 120.762 120.500 -0.176 0.000 2.075 139 R HA -0.141 4.198 4.340 -0.002 0.000 0.232 139 R C 2.412 178.537 176.300 -0.291 0.000 1.126 139 R CA 1.464 57.376 56.100 -0.314 0.000 0.963 139 R CB -0.475 29.767 30.300 -0.096 0.000 0.858 139 R HN 0.308 nan 8.270 nan 0.000 0.435 140 K N 0.857 121.160 120.400 -0.163 0.000 2.032 140 K HA -0.185 4.134 4.320 -0.002 0.000 0.209 140 K C 1.140 177.648 176.600 -0.153 0.000 1.048 140 K CA 1.965 58.177 56.287 -0.126 0.000 0.927 140 K CB 0.041 32.506 32.500 -0.058 0.000 0.712 140 K HN 0.018 nan 8.250 nan 0.000 0.441 141 D N 0.584 120.894 120.400 -0.150 0.000 2.194 141 D HA -0.075 4.564 4.640 -0.002 0.000 0.204 141 D C 1.807 177.969 176.300 -0.229 0.000 0.964 141 D CA 0.602 54.532 54.000 -0.115 0.000 0.846 141 D CB 0.042 40.862 40.800 0.033 0.000 0.962 141 D HN 0.255 nan 8.370 nan 0.000 0.490 142 I N 0.521 120.828 120.570 -0.438 0.000 2.546 142 I HA -0.172 3.997 4.170 -0.002 0.000 0.255 142 I C 2.014 177.769 176.117 -0.602 0.000 1.163 142 I CA 0.428 61.398 61.300 -0.550 0.000 1.457 142 I CB 0.136 37.629 38.000 -0.845 0.000 1.092 142 I HN -0.110 nan 8.210 nan 0.000 0.434 143 A N 0.681 123.194 122.820 -0.513 0.000 1.902 143 A HA -0.175 4.144 4.320 -0.002 0.000 0.217 143 A C 2.483 179.980 177.584 -0.146 0.000 1.181 143 A CA 1.667 53.485 52.037 -0.365 0.000 0.623 143 A CB -0.797 18.056 19.000 -0.244 0.000 0.818 143 A HN 0.483 nan 8.150 nan 0.000 0.443 144 A N -0.331 122.415 122.820 -0.123 0.000 1.902 144 A HA -0.153 4.166 4.320 -0.002 0.000 0.217 144 A C 2.087 179.669 177.584 -0.003 0.000 1.181 144 A CA 1.824 53.832 52.037 -0.048 0.000 0.623 144 A CB -0.317 18.658 19.000 -0.043 0.000 0.818 144 A HN 0.361 nan 8.150 nan 0.000 0.443 145 K N -0.908 119.485 120.400 -0.012 0.000 2.103 145 K HA -0.056 4.263 4.320 -0.002 0.000 0.204 145 K C 1.813 178.523 176.600 0.183 0.000 1.052 145 K CA 1.189 57.511 56.287 0.060 0.000 0.945 145 K CB -0.701 31.821 32.500 0.037 0.000 0.722 145 K HN 0.764 nan 8.250 nan 0.000 0.443 146 Y N 1.625 121.934 120.300 0.015 0.000 2.069 146 Y HA -0.308 4.241 4.550 -0.002 0.000 0.278 146 Y C 2.473 178.406 175.900 0.055 0.000 1.175 146 Y CA 1.129 59.276 58.100 0.078 0.000 1.134 146 Y CB -0.021 38.484 38.460 0.076 0.000 0.965 146 Y HN 0.124 nan 8.280 nan 0.000 0.498 147 K N 0.066 120.573 120.400 0.178 0.000 2.097 147 K HA -0.230 4.089 4.320 -0.002 0.000 0.205 147 K C 1.935 178.573 176.600 0.064 0.000 1.050 147 K CA 1.427 57.760 56.287 0.077 0.000 0.938 147 K CB -0.223 32.294 32.500 0.028 0.000 0.718 147 K HN 0.351 nan 8.250 nan 0.000 0.442 148 E N 1.053 121.292 120.200 0.066 0.000 2.160 148 E HA -0.181 4.168 4.350 -0.002 0.000 0.195 148 E C 1.555 178.187 176.600 0.053 0.000 0.991 148 E CA 0.886 57.316 56.400 0.049 0.000 0.810 148 E CB 0.073 29.800 29.700 0.046 0.000 0.742 148 E HN 0.254 nan 8.360 nan 0.000 0.466 149 L N -0.966 120.303 121.223 0.076 0.000 2.591 149 L HA 0.190 4.529 4.340 -0.002 0.000 0.228 149 L C 1.351 178.254 176.870 0.054 0.000 1.133 149 L CA 0.447 55.323 54.840 0.061 0.000 0.880 149 L CB 0.322 42.422 42.059 0.069 0.000 1.033 149 L HN 0.403 nan 8.230 nan 0.000 0.450 150 G N -0.447 108.392 108.800 0.065 0.000 2.134 150 G HA2 -0.329 3.630 3.960 -0.002 0.000 0.209 150 G HA3 -0.329 3.630 3.960 -0.002 0.000 0.209 150 G C -0.187 174.773 174.900 0.100 0.000 0.993 150 G CA -0.342 44.792 45.100 0.056 0.000 0.669 150 G HN 0.350 nan 8.290 nan 0.000 0.519 151 Y N 0.730 120.997 120.300 -0.055 0.000 2.341 151 Y HA 0.587 5.136 4.550 -0.001 0.000 0.338 151 Y C 1.081 176.958 175.900 -0.039 0.000 0.965 151 Y CA -1.098 56.940 58.100 -0.103 0.000 1.108 151 Y CB 1.463 39.773 38.460 -0.250 0.000 1.180 151 Y HN -0.008 nan 8.280 nan 0.000 0.458 152 Q N 4.130 123.620 119.800 -0.517 0.000 2.389 152 Q HA 0.231 4.570 4.340 -0.002 0.000 0.204 152 Q C 0.869 176.559 176.000 -0.517 0.000 0.944 152 Q CA 0.983 56.552 55.803 -0.390 0.000 0.908 152 Q CB 0.217 28.803 28.738 -0.253 0.000 1.002 152 Q HN 1.038 nan 8.270 nan 0.000 0.493 153 G N 0.000 108.108 108.800 -1.154 0.000 5.446 153 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 153 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 153 G CA 0.000 44.773 45.100 -0.545 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925