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 1b4a_1_A DATA FIRST_RESID 4 DATA SEQUENCE GQRHIKIREI IMSNDIETQD ELVDRLREAG FNVTQATVSR DIKEMQLVKV DATA SEQUENCE PMANGRYKYS LPSDQRFNPL QKLKRALVDV FIKLDGTGNL LVLRTLPGNA DATA SEQUENCE HAIGVLLDNL DWDEIVGTIC GDDTCLIICR TPKDAKKVSN QLLSML 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 4 G C 0.000 174.906 174.900 0.010 0.000 0.946 4 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 5 Q N 1.203 121.038 119.800 0.059 0.000 2.152 5 Q HA 0.001 4.343 4.340 0.002 0.000 0.206 5 Q C 2.310 178.359 176.000 0.083 0.000 0.985 5 Q CA 2.362 58.251 55.803 0.144 0.000 0.863 5 Q CB -0.342 28.544 28.738 0.247 0.000 0.904 5 Q HN 0.517 nan 8.270 nan 0.000 0.422 6 R N -1.060 119.414 120.500 -0.043 0.000 2.070 6 R HA -0.155 4.186 4.340 0.002 0.000 0.233 6 R C 2.186 178.308 176.300 -0.297 0.000 1.137 6 R CA 1.922 57.694 56.100 -0.547 0.000 0.945 6 R CB -0.450 29.657 30.300 -0.322 0.000 0.845 6 R HN 0.623 nan 8.270 nan 0.000 0.430 7 H N -0.518 118.445 119.070 -0.178 0.000 2.421 7 H HA -0.088 4.469 4.556 0.002 0.000 0.298 7 H C 1.979 177.238 175.328 -0.115 0.000 1.087 7 H CA 0.809 56.777 56.048 -0.133 0.000 1.330 7 H CB 0.234 29.952 29.762 -0.074 0.000 1.388 7 H HN 0.176 nan 8.280 nan 0.000 0.526 8 I N 0.888 121.477 120.570 0.032 0.000 2.353 8 I HA -0.191 3.980 4.170 0.002 0.000 0.248 8 I C 2.330 178.430 176.117 -0.029 0.000 1.119 8 I CA 1.011 62.316 61.300 0.010 0.000 1.417 8 I CB -0.600 37.418 38.000 0.029 0.000 1.078 8 I HN 0.167 nan 8.210 nan 0.000 0.421 9 K N 1.153 121.498 120.400 -0.092 0.000 2.155 9 K HA -0.010 4.312 4.320 0.002 0.000 0.203 9 K C 2.061 178.591 176.600 -0.117 0.000 1.052 9 K CA 0.922 57.141 56.287 -0.113 0.000 0.948 9 K CB -0.126 32.222 32.500 -0.252 0.000 0.728 9 K HN 0.296 nan 8.250 nan 0.000 0.448 10 I N 0.416 120.900 120.570 -0.143 0.000 2.394 10 I HA -0.260 3.911 4.170 0.002 0.000 0.251 10 I C 2.348 178.415 176.117 -0.083 0.000 1.136 10 I CA 0.948 62.173 61.300 -0.124 0.000 1.425 10 I CB -0.164 37.756 38.000 -0.133 0.000 1.079 10 I HN 0.107 nan 8.210 nan 0.000 0.425 11 R N 0.522 120.986 120.500 -0.060 0.000 2.073 11 R HA -0.198 4.144 4.340 0.002 0.000 0.234 11 R C 2.237 178.523 176.300 -0.023 0.000 1.134 11 R CA 1.497 57.574 56.100 -0.037 0.000 0.952 11 R CB -0.336 29.950 30.300 -0.023 0.000 0.850 11 R HN 0.423 nan 8.270 nan 0.000 0.433 12 E N 0.877 121.065 120.200 -0.021 0.000 2.031 12 E HA -0.178 4.174 4.350 0.002 0.000 0.193 12 E C 2.055 178.650 176.600 -0.009 0.000 0.994 12 E CA 1.109 57.504 56.400 -0.009 0.000 0.800 12 E CB -0.001 29.697 29.700 -0.003 0.000 0.752 12 E HN 0.246 nan 8.360 nan 0.000 0.447 13 I N 0.886 121.443 120.570 -0.021 0.000 2.099 13 I HA -0.330 3.842 4.170 0.002 0.000 0.239 13 I C 2.466 178.579 176.117 -0.006 0.000 1.066 13 I CA 1.253 62.542 61.300 -0.018 0.000 1.324 13 I CB -0.375 37.601 38.000 -0.040 0.000 1.037 13 I HN 0.189 nan 8.210 nan 0.000 0.401 14 I N -0.227 120.335 120.570 -0.013 0.000 2.361 14 I HA -0.306 3.866 4.170 0.002 0.000 0.251 14 I C 2.551 178.687 176.117 0.031 0.000 1.133 14 I CA 1.524 62.834 61.300 0.017 0.000 1.413 14 I CB -0.199 37.807 38.000 0.009 0.000 1.073 14 I HN 0.291 nan 8.210 nan 0.000 0.424 15 M N -0.850 118.760 119.600 0.016 0.000 2.357 15 M HA -0.053 4.429 4.480 0.002 0.000 0.266 15 M C 2.145 178.455 176.300 0.017 0.000 1.095 15 M CA 1.067 56.379 55.300 0.018 0.000 1.156 15 M CB 0.217 32.824 32.600 0.011 0.000 1.365 15 M HN 0.017 nan 8.290 nan 0.000 0.447 16 S N 0.496 116.204 115.700 0.013 0.000 2.527 16 S HA 0.128 4.599 4.470 0.002 0.000 0.222 16 S C 0.363 174.972 174.600 0.015 0.000 0.985 16 S CA 0.184 58.392 58.200 0.013 0.000 0.921 16 S CB -0.035 63.172 63.200 0.011 0.000 0.772 16 S HN 0.406 nan 8.310 nan 0.000 0.529 17 N N 0.417 119.129 118.700 0.019 0.000 2.902 17 N HA 0.286 5.028 4.740 0.002 0.000 0.268 17 N C -2.023 173.505 175.510 0.031 0.000 1.450 17 N CA -0.469 52.594 53.050 0.022 0.000 0.819 17 N CB 1.297 39.796 38.487 0.020 0.000 1.540 17 N HN -0.145 nan 8.380 nan 0.000 0.545 18 D N 0.770 121.188 120.400 0.030 0.000 2.485 18 D HA 0.372 5.013 4.640 0.002 0.000 0.256 18 D C -0.557 175.775 176.300 0.054 0.000 1.141 18 D CA -0.233 53.789 54.000 0.036 0.000 0.942 18 D CB 0.138 40.948 40.800 0.016 0.000 1.003 18 D HN 0.248 nan 8.370 nan 0.000 0.507 19 I N 2.185 122.810 120.570 0.093 0.000 2.421 19 I HA 0.060 4.231 4.170 0.002 0.000 0.291 19 I C 1.440 177.678 176.117 0.200 0.000 1.089 19 I CA 0.179 61.565 61.300 0.143 0.000 1.354 19 I CB 0.814 38.907 38.000 0.156 0.000 1.413 19 I HN 0.282 nan 8.210 nan 0.000 0.513 20 E N 2.772 123.049 120.200 0.129 0.000 2.415 20 E HA 0.090 4.442 4.350 0.002 0.000 0.197 20 E C 0.303 176.971 176.600 0.112 0.000 1.007 20 E CA 0.136 56.578 56.400 0.071 0.000 0.890 20 E CB 0.152 29.862 29.700 0.017 0.000 0.891 20 E HN 0.634 nan 8.360 nan 0.000 0.496 21 T N -2.718 111.948 114.554 0.187 0.000 2.906 21 T HA 0.168 4.519 4.350 0.002 0.000 0.295 21 T C 0.567 175.400 174.700 0.221 0.000 1.075 21 T CA -0.855 61.364 62.100 0.197 0.000 1.005 21 T CB 2.256 71.185 68.868 0.102 0.000 1.136 21 T HN -0.047 nan 8.240 nan 0.000 0.498 22 Q N 0.198 120.108 119.800 0.183 0.000 2.119 22 Q HA -0.153 4.189 4.340 0.002 0.000 0.201 22 Q C 1.313 177.332 176.000 0.032 0.000 0.972 22 Q CA 1.795 57.643 55.803 0.076 0.000 0.847 22 Q CB -0.114 28.662 28.738 0.064 0.000 0.903 22 Q HN 0.758 nan 8.270 nan 0.000 0.433 23 D N 0.235 120.663 120.400 0.046 0.000 2.144 23 D HA -0.184 4.458 4.640 0.002 0.000 0.199 23 D C 1.549 177.865 176.300 0.026 0.000 0.984 23 D CA 1.062 55.080 54.000 0.030 0.000 0.834 23 D CB 0.058 40.877 40.800 0.031 0.000 0.955 23 D HN 0.418 nan 8.370 nan 0.000 0.465 24 E N 0.152 120.375 120.200 0.039 0.000 2.110 24 E HA -0.166 4.186 4.350 0.002 0.000 0.193 24 E C 2.121 178.730 176.600 0.015 0.000 0.988 24 E CA 0.359 56.779 56.400 0.034 0.000 0.804 24 E CB 0.074 29.807 29.700 0.054 0.000 0.745 24 E HN 0.057 nan 8.360 nan 0.000 0.458 25 L N -0.030 121.192 121.223 -0.002 0.000 2.072 25 L HA -0.115 4.226 4.340 0.002 0.000 0.205 25 L C 2.130 178.975 176.870 -0.041 0.000 1.079 25 L CA 1.219 56.030 54.840 -0.049 0.000 0.752 25 L CB -0.297 41.683 42.059 -0.132 0.000 0.906 25 L HN -0.001 nan 8.230 nan 0.000 0.436 26 V N -0.204 119.695 119.914 -0.025 0.000 2.343 26 V HA -0.275 3.847 4.120 0.002 0.000 0.247 26 V C 2.246 178.344 176.094 0.008 0.000 1.051 26 V CA 1.895 64.189 62.300 -0.010 0.000 1.036 26 V CB -0.800 31.023 31.823 0.000 0.000 0.654 26 V HN 0.418 nan 8.190 nan 0.000 0.451 27 D N -0.167 120.240 120.400 0.011 0.000 2.097 27 D HA -0.117 4.524 4.640 0.002 0.000 0.195 27 D C 2.452 178.765 176.300 0.022 0.000 0.989 27 D CA 1.133 55.144 54.000 0.018 0.000 0.827 27 D CB -0.267 40.544 40.800 0.018 0.000 0.966 27 D HN 0.266 nan 8.370 nan 0.000 0.456 28 R N -0.078 120.431 120.500 0.014 0.000 2.115 28 R HA 0.001 4.342 4.340 0.002 0.000 0.230 28 R C 2.362 178.677 176.300 0.026 0.000 1.111 28 R CA 0.414 56.523 56.100 0.016 0.000 0.976 28 R CB -0.206 30.096 30.300 0.005 0.000 0.870 28 R HN 0.256 nan 8.270 nan 0.000 0.445 29 L N -0.309 120.923 121.223 0.015 0.000 2.109 29 L HA -0.130 4.211 4.340 0.002 0.000 0.207 29 L C 2.436 179.387 176.870 0.135 0.000 1.086 29 L CA 1.248 56.109 54.840 0.036 0.000 0.760 29 L CB -0.192 41.849 42.059 -0.030 0.000 0.910 29 L HN 0.103 nan 8.230 nan 0.000 0.437 30 R N -0.362 120.193 120.500 0.092 0.000 2.092 30 R HA -0.168 4.174 4.340 0.002 0.000 0.231 30 R C 2.109 178.455 176.300 0.076 0.000 1.119 30 R CA 1.001 57.156 56.100 0.091 0.000 0.970 30 R CB -0.056 30.278 30.300 0.056 0.000 0.864 30 R HN 0.167 nan 8.270 nan 0.000 0.440 31 E N 0.322 120.559 120.200 0.062 0.000 2.204 31 E HA -0.050 4.301 4.350 0.002 0.000 0.194 31 E C 1.454 178.092 176.600 0.063 0.000 0.989 31 E CA 1.077 57.506 56.400 0.049 0.000 0.824 31 E CB 0.083 29.805 29.700 0.037 0.000 0.756 31 E HN 0.346 nan 8.360 nan 0.000 0.477 32 A N -0.825 122.056 122.820 0.101 0.000 2.235 32 A HA 0.297 4.618 4.320 0.002 0.000 0.208 32 A C 1.640 179.310 177.584 0.143 0.000 1.172 32 A CA 0.948 53.067 52.037 0.137 0.000 0.786 32 A CB -0.427 18.686 19.000 0.189 0.000 0.804 32 A HN 0.345 nan 8.150 nan 0.000 0.479 33 G N -2.492 106.367 108.800 0.097 0.000 2.159 33 G HA2 -0.209 3.752 3.960 0.002 0.000 0.227 33 G HA3 -0.209 3.752 3.960 0.002 0.000 0.227 33 G C -0.131 174.706 174.900 -0.104 0.000 0.986 33 G CA -0.101 44.991 45.100 -0.013 0.000 0.651 33 G HN 0.311 nan 8.290 nan 0.000 0.523 34 F N 1.808 121.754 119.950 -0.007 0.000 2.361 34 F HA 0.394 4.921 4.527 0.001 0.000 0.364 34 F C 0.798 176.593 175.800 -0.009 0.000 1.120 34 F CA -0.707 57.287 58.000 -0.010 0.000 1.102 34 F CB 1.115 40.109 39.000 -0.010 0.000 1.183 34 F HN 0.073 nan 8.300 nan 0.000 0.476 35 N N 4.565 123.320 118.700 0.092 0.000 2.605 35 N HA 0.291 5.032 4.740 0.002 0.000 0.258 35 N C -0.994 174.569 175.510 0.088 0.000 1.156 35 N CA -0.287 52.803 53.050 0.066 0.000 1.008 35 N CB 0.439 38.936 38.487 0.017 0.000 1.354 35 N HN 0.355 nan 8.380 nan 0.000 0.509 36 V N 0.150 120.122 119.914 0.097 0.000 2.881 36 V HA 0.612 4.733 4.120 0.002 0.000 0.316 36 V C 0.596 176.715 176.094 0.043 0.000 1.070 36 V CA -0.937 61.407 62.300 0.074 0.000 0.976 36 V CB 1.351 33.217 31.823 0.071 0.000 1.038 36 V HN 0.394 nan 8.190 nan 0.000 0.446 37 T N -0.712 113.860 114.554 0.031 0.000 2.943 37 T HA 0.403 4.755 4.350 0.002 0.000 0.284 37 T C 0.585 175.295 174.700 0.016 0.000 1.015 37 T CA -0.357 61.756 62.100 0.021 0.000 1.042 37 T CB 1.771 70.650 68.868 0.018 0.000 1.055 37 T HN 0.646 nan 8.240 nan 0.000 0.500 38 Q N 0.575 120.383 119.800 0.013 0.000 2.291 38 Q HA 0.017 4.359 4.340 0.002 0.000 0.206 38 Q C 2.340 178.344 176.000 0.007 0.000 0.976 38 Q CA 1.641 57.449 55.803 0.009 0.000 0.875 38 Q CB -0.584 28.161 28.738 0.011 0.000 0.927 38 Q HN 0.920 nan 8.270 nan 0.000 0.450 39 A N -0.757 122.070 122.820 0.010 0.000 1.897 39 A HA -0.146 4.175 4.320 0.002 0.000 0.215 39 A C 2.182 179.772 177.584 0.011 0.000 1.181 39 A CA 1.724 53.767 52.037 0.010 0.000 0.620 39 A CB -0.767 18.240 19.000 0.011 0.000 0.821 39 A HN 0.363 nan 8.150 nan 0.000 0.443 40 T N -0.133 114.429 114.554 0.013 0.000 2.746 40 T HA -0.122 4.229 4.350 0.002 0.000 0.267 40 T C 1.866 176.574 174.700 0.014 0.000 1.039 40 T CA 1.638 63.748 62.100 0.017 0.000 1.142 40 T CB -0.447 68.434 68.868 0.021 0.000 0.866 40 T HN 0.138 nan 8.240 nan 0.000 0.444 41 V N 1.156 121.069 119.914 -0.001 0.000 2.407 41 V HA -0.153 3.968 4.120 0.002 0.000 0.248 41 V C 2.706 178.778 176.094 -0.036 0.000 1.055 41 V CA 1.700 63.984 62.300 -0.027 0.000 1.049 41 V CB -0.747 31.052 31.823 -0.041 0.000 0.662 41 V HN 0.439 nan 8.190 nan 0.000 0.455 42 S N -0.922 114.767 115.700 -0.017 0.000 2.382 42 S HA -0.204 4.268 4.470 0.002 0.000 0.228 42 S C 2.197 176.791 174.600 -0.010 0.000 1.027 42 S CA 1.658 59.850 58.200 -0.012 0.000 0.991 42 S CB -0.224 62.978 63.200 0.003 0.000 0.823 42 S HN 0.526 nan 8.310 nan 0.000 0.469 43 R N 0.420 120.922 120.500 0.003 0.000 2.090 43 R HA -0.052 4.290 4.340 0.002 0.000 0.228 43 R C 1.622 177.929 176.300 0.011 0.000 1.110 43 R CA 1.605 57.713 56.100 0.013 0.000 0.973 43 R CB -0.202 30.114 30.300 0.027 0.000 0.869 43 R HN 0.291 nan 8.270 nan 0.000 0.440 44 D N 0.573 120.986 120.400 0.022 0.000 2.104 44 D HA -0.183 4.458 4.640 0.002 0.000 0.194 44 D C 1.813 178.037 176.300 -0.127 0.000 0.994 44 D CA 1.234 55.240 54.000 0.009 0.000 0.830 44 D CB -0.157 40.673 40.800 0.050 0.000 0.959 44 D HN 0.246 nan 8.370 nan 0.000 0.452 45 I N 0.594 121.097 120.570 -0.112 0.000 2.208 45 I HA -0.248 3.923 4.170 0.002 0.000 0.245 45 I C 2.343 178.415 176.117 -0.075 0.000 1.097 45 I CA 1.107 62.330 61.300 -0.128 0.000 1.363 45 I CB -0.579 37.356 38.000 -0.108 0.000 1.051 45 I HN 0.058 nan 8.210 nan 0.000 0.413 46 K N 1.232 121.604 120.400 -0.047 0.000 2.031 46 K HA -0.153 4.168 4.320 0.002 0.000 0.205 46 K C 1.986 178.559 176.600 -0.046 0.000 1.049 46 K CA 1.297 57.568 56.287 -0.028 0.000 0.939 46 K CB 0.047 32.542 32.500 -0.010 0.000 0.717 46 K HN 0.392 nan 8.250 nan 0.000 0.438 47 E N 0.258 120.420 120.200 -0.063 0.000 2.058 47 E HA -0.180 4.172 4.350 0.002 0.000 0.194 47 E C 1.844 178.361 176.600 -0.138 0.000 0.997 47 E CA 1.475 57.830 56.400 -0.075 0.000 0.801 47 E CB -0.123 29.550 29.700 -0.046 0.000 0.746 47 E HN 0.319 nan 8.360 nan 0.000 0.450 48 M N 0.677 120.141 119.600 -0.226 0.000 2.618 48 M HA -0.013 4.468 4.480 0.002 0.000 0.240 48 M C -0.204 176.031 176.300 -0.108 0.000 1.123 48 M CA 0.399 55.569 55.300 -0.217 0.000 1.060 48 M CB -0.018 32.401 32.600 -0.302 0.000 1.535 48 M HN -0.005 nan 8.290 nan 0.000 0.507 49 Q N -0.457 119.300 119.800 -0.072 0.000 2.435 49 Q HA -0.185 4.157 4.340 0.002 0.000 0.312 49 Q C -0.696 175.301 176.000 -0.004 0.000 1.333 49 Q CA 0.032 55.819 55.803 -0.028 0.000 0.883 49 Q CB -2.456 26.270 28.738 -0.020 0.000 1.170 49 Q HN 0.327 nan 8.270 nan 0.000 0.443 50 L N 0.653 121.877 121.223 0.001 0.000 2.482 50 L HA 0.290 4.631 4.340 0.002 0.000 0.273 50 L C 0.732 177.675 176.870 0.122 0.000 1.228 50 L CA 0.303 55.182 54.840 0.065 0.000 0.827 50 L CB 1.082 43.178 42.059 0.062 0.000 1.099 50 L HN 0.340 nan 8.230 nan 0.000 0.494 51 V N -0.859 119.138 119.914 0.138 0.000 3.126 51 V HA 0.693 4.814 4.120 0.002 0.000 0.314 51 V C -0.715 175.381 176.094 0.003 0.000 1.138 51 V CA -1.139 61.202 62.300 0.068 0.000 1.034 51 V CB 2.244 34.098 31.823 0.052 0.000 1.075 51 V HN 0.554 nan 8.190 nan 0.000 0.442 52 K N 2.480 122.802 120.400 -0.130 0.000 2.316 52 K HA 0.622 4.944 4.320 0.002 0.000 0.267 52 K C -0.639 175.837 176.600 -0.207 0.000 1.025 52 K CA -0.280 55.853 56.287 -0.256 0.000 0.896 52 K CB 1.552 33.826 32.500 -0.378 0.000 1.124 52 K HN 1.054 nan 8.250 nan 0.000 0.451 53 V N 0.394 120.225 119.914 -0.138 0.000 2.581 53 V HA 0.600 4.721 4.120 0.002 0.000 0.303 53 V C -2.509 173.524 176.094 -0.102 0.000 1.041 53 V CA -2.784 59.422 62.300 -0.157 0.000 0.907 53 V CB 1.641 33.437 31.823 -0.044 0.000 0.994 53 V HN 0.457 nan 8.190 nan 0.000 0.442 54 P HA 0.250 nan 4.420 nan 0.000 0.271 54 P C -0.277 176.996 177.300 -0.045 0.000 1.226 54 P CA 0.061 63.115 63.100 -0.075 0.000 0.765 54 P CB 0.792 32.428 31.700 -0.108 0.000 0.835 55 M N 2.529 122.097 119.600 -0.053 0.000 2.066 55 M HA 0.319 4.800 4.480 0.002 0.000 0.203 55 M C 1.952 178.232 176.300 -0.033 0.000 1.145 55 M CA -0.311 54.966 55.300 -0.038 0.000 1.084 55 M CB 0.109 32.677 32.600 -0.052 0.000 1.177 55 M HN 0.323 nan 8.290 nan 0.000 0.588 56 A N 0.522 123.326 122.820 -0.027 0.000 1.858 56 A HA -0.175 4.146 4.320 0.002 0.000 0.216 56 A C 1.620 179.184 177.584 -0.033 0.000 1.190 56 A CA 2.169 54.194 52.037 -0.020 0.000 0.617 56 A CB -1.584 17.407 19.000 -0.015 0.000 0.827 56 A HN 0.954 nan 8.150 nan 0.000 0.443 57 N N -1.318 117.351 118.700 -0.051 0.000 2.120 57 N HA 0.075 4.817 4.740 0.002 0.000 0.188 57 N C 1.233 176.693 175.510 -0.084 0.000 1.024 57 N CA 1.432 54.443 53.050 -0.065 0.000 0.852 57 N CB -0.205 38.235 38.487 -0.078 0.000 1.003 57 N HN 0.732 nan 8.380 nan 0.000 0.424 58 G N 0.193 108.921 108.800 -0.120 0.000 2.425 58 G HA2 -0.134 3.827 3.960 0.002 0.000 0.177 58 G HA3 -0.134 3.827 3.960 0.002 0.000 0.177 58 G C 0.066 174.776 174.900 -0.316 0.000 0.999 58 G CA -0.558 44.456 45.100 -0.144 0.000 0.723 58 G HN 0.211 nan 8.290 nan 0.000 0.491 59 R N -0.276 120.012 120.500 -0.354 0.000 2.577 59 R HA 0.597 4.938 4.340 0.002 0.000 0.269 59 R C -0.416 175.564 176.300 -0.533 0.000 1.084 59 R CA -0.315 55.427 56.100 -0.596 0.000 1.163 59 R CB 0.300 30.398 30.300 -0.338 0.000 1.100 59 R HN 0.327 nan 8.270 nan 0.000 0.547 60 Y N 0.178 120.404 120.300 -0.123 0.000 2.360 60 Y HA 0.370 4.922 4.550 0.003 0.000 0.337 60 Y C 0.063 175.858 175.900 -0.175 0.000 1.039 60 Y CA -1.161 56.837 58.100 -0.170 0.000 1.109 60 Y CB 0.906 39.235 38.460 -0.219 0.000 1.201 60 Y HN 0.441 nan 8.280 nan 0.000 0.458 61 K N 0.305 120.691 120.400 -0.024 0.000 2.354 61 K HA 0.597 4.918 4.320 0.002 0.000 0.238 61 K C -1.653 174.885 176.600 -0.103 0.000 1.068 61 K CA -1.012 55.255 56.287 -0.035 0.000 0.925 61 K CB 1.048 33.554 32.500 0.010 0.000 1.286 61 K HN 0.604 nan 8.250 nan 0.000 0.500 62 Y N -0.553 119.755 120.300 0.014 0.000 2.376 62 Y HA 0.463 5.014 4.550 0.002 0.000 0.325 62 Y C 0.221 176.120 175.900 -0.002 0.000 1.199 62 Y CA 0.077 58.178 58.100 0.001 0.000 1.206 62 Y CB 2.274 40.730 38.460 -0.006 0.000 1.229 62 Y HN 0.680 nan 8.280 nan 0.000 0.480 63 S N 1.387 117.213 115.700 0.211 0.000 2.638 63 S HA 0.699 5.170 4.470 0.002 0.000 0.274 63 S C -1.665 172.993 174.600 0.098 0.000 1.157 63 S CA -0.628 57.640 58.200 0.114 0.000 0.826 63 S CB 0.705 63.950 63.200 0.074 0.000 1.139 63 S HN 0.456 nan 8.310 nan 0.000 0.474 64 L N 2.537 123.793 121.223 0.054 0.000 2.400 64 L HA 0.573 4.915 4.340 0.002 0.000 0.264 64 L C -1.446 175.441 176.870 0.028 0.000 1.061 64 L CA -1.777 53.079 54.840 0.027 0.000 0.799 64 L CB 0.304 42.365 42.059 0.004 0.000 1.240 64 L HN 0.443 nan 8.230 nan 0.000 0.461 65 P HA -0.122 nan 4.420 nan 0.000 0.228 65 P C 0.962 178.268 177.300 0.010 0.000 1.151 65 P CA 1.019 64.127 63.100 0.014 0.000 0.770 65 P CB 0.192 31.892 31.700 0.000 0.000 0.786 66 S N -1.743 113.961 115.700 0.007 0.000 2.631 66 S HA 0.013 4.484 4.470 0.002 0.000 0.217 66 S C 0.666 175.271 174.600 0.009 0.000 0.958 66 S CA -0.355 57.846 58.200 0.001 0.000 0.920 66 S CB -0.968 62.230 63.200 -0.004 0.000 0.776 66 S HN -0.116 nan 8.310 nan 0.000 0.517 67 D N 2.417 122.832 120.400 0.025 0.000 2.346 67 D HA 0.107 4.748 4.640 0.002 0.000 0.260 67 D C 0.796 177.115 176.300 0.031 0.000 1.252 67 D CA 0.093 54.115 54.000 0.036 0.000 0.895 67 D CB 0.923 41.759 40.800 0.060 0.000 1.097 67 D HN 0.403 nan 8.370 nan 0.000 0.489 68 Q N 2.885 122.695 119.800 0.016 0.000 2.557 68 Q HA -0.055 4.286 4.340 0.002 0.000 0.217 68 Q C 1.183 177.189 176.000 0.010 0.000 0.978 68 Q CA 0.463 56.266 55.803 -0.001 0.000 0.950 68 Q CB 0.471 29.202 28.738 -0.012 0.000 0.991 68 Q HN 0.411 nan 8.270 nan 0.000 0.533 69 R N -0.594 119.936 120.500 0.051 0.000 2.048 69 R HA 0.080 4.421 4.340 0.002 0.000 0.221 69 R C 0.517 176.878 176.300 0.102 0.000 1.174 69 R CA 0.594 56.748 56.100 0.091 0.000 0.971 69 R CB 0.131 30.517 30.300 0.142 0.000 0.863 69 R HN 0.021 nan 8.270 nan 0.000 0.439 70 F N 1.512 121.461 119.950 -0.002 0.000 2.457 70 F HA 0.165 4.693 4.527 0.002 0.000 0.330 70 F C 0.069 175.865 175.800 -0.006 0.000 1.069 70 F CA -1.141 56.859 58.000 -0.000 0.000 1.009 70 F CB 1.009 40.010 39.000 0.001 0.000 1.276 70 F HN 0.225 nan 8.300 nan 0.000 0.492 71 N N -0.634 117.957 118.700 -0.181 0.000 2.708 71 N HA -0.195 4.547 4.740 0.002 0.000 0.249 71 N C -2.328 173.130 175.510 -0.087 0.000 1.097 71 N CA 0.843 53.842 53.050 -0.085 0.000 0.710 71 N CB -1.911 36.598 38.487 0.036 0.000 1.032 71 N HN 0.339 nan 8.380 nan 0.000 0.551 72 P HA -0.153 nan 4.420 nan 0.000 0.218 72 P C 1.635 178.864 177.300 -0.118 0.000 1.149 72 P CA 0.709 63.734 63.100 -0.125 0.000 0.817 72 P CB 0.277 31.880 31.700 -0.161 0.000 0.785 73 L N -0.465 120.695 121.223 -0.105 0.000 2.017 73 L HA -0.172 4.169 4.340 0.002 0.000 0.208 73 L C 3.038 179.886 176.870 -0.038 0.000 1.073 73 L CA 1.681 56.484 54.840 -0.060 0.000 0.745 73 L CB -0.813 41.247 42.059 0.002 0.000 0.894 73 L HN -0.085 nan 8.230 nan 0.000 0.432 74 Q N -0.268 119.514 119.800 -0.031 0.000 2.084 74 Q HA -0.232 4.110 4.340 0.002 0.000 0.202 74 Q C 2.142 178.128 176.000 -0.023 0.000 0.978 74 Q CA 1.514 57.307 55.803 -0.016 0.000 0.844 74 Q CB -0.129 28.605 28.738 -0.006 0.000 0.898 74 Q HN 0.555 nan 8.270 nan 0.000 0.426 75 K N 0.733 121.112 120.400 -0.034 0.000 2.097 75 K HA -0.101 4.220 4.320 0.002 0.000 0.206 75 K C 2.182 178.757 176.600 -0.041 0.000 1.049 75 K CA 0.733 56.999 56.287 -0.036 0.000 0.933 75 K CB -0.315 32.158 32.500 -0.044 0.000 0.717 75 K HN 0.231 nan 8.250 nan 0.000 0.442 76 L N 1.627 122.816 121.223 -0.057 0.000 2.017 76 L HA -0.175 4.166 4.340 0.002 0.000 0.208 76 L C 2.564 179.414 176.870 -0.032 0.000 1.073 76 L CA 1.502 56.306 54.840 -0.060 0.000 0.745 76 L CB -0.205 41.793 42.059 -0.102 0.000 0.894 76 L HN 0.214 nan 8.230 nan 0.000 0.432 77 K N -0.407 119.979 120.400 -0.025 0.000 2.032 77 K HA -0.253 4.069 4.320 0.002 0.000 0.209 77 K C 2.174 178.767 176.600 -0.013 0.000 1.048 77 K CA 1.693 57.970 56.287 -0.015 0.000 0.927 77 K CB -0.051 32.444 32.500 -0.009 0.000 0.712 77 K HN 0.198 nan 8.250 nan 0.000 0.441 78 R N 0.083 120.576 120.500 -0.011 0.000 2.073 78 R HA -0.110 4.231 4.340 0.002 0.000 0.234 78 R C 2.218 178.518 176.300 0.000 0.000 1.134 78 R CA 1.596 57.692 56.100 -0.006 0.000 0.952 78 R CB -0.401 29.895 30.300 -0.008 0.000 0.850 78 R HN 0.240 nan 8.270 nan 0.000 0.433 79 A N 0.340 123.158 122.820 -0.003 0.000 1.873 79 A HA -0.123 4.198 4.320 0.002 0.000 0.215 79 A C 1.951 179.554 177.584 0.033 0.000 1.186 79 A CA 1.030 53.071 52.037 0.007 0.000 0.616 79 A CB -0.548 18.448 19.000 -0.007 0.000 0.823 79 A HN 0.159 nan 8.150 nan 0.000 0.442 80 L N 0.315 121.559 121.223 0.034 0.000 1.989 80 L HA -0.179 4.162 4.340 0.002 0.000 0.211 80 L C 2.797 179.719 176.870 0.086 0.000 1.071 80 L CA 2.335 57.221 54.840 0.077 0.000 0.749 80 L CB -0.833 41.243 42.059 0.028 0.000 0.890 80 L HN 0.446 nan 8.230 nan 0.000 0.431 81 V N -3.406 116.523 119.914 0.026 0.000 2.720 81 V HA -0.195 3.926 4.120 0.002 0.000 0.256 81 V C 1.792 177.917 176.094 0.053 0.000 1.082 81 V CA 1.976 64.288 62.300 0.021 0.000 1.101 81 V CB -0.717 31.104 31.823 -0.003 0.000 0.693 81 V HN 0.377 nan 8.190 nan 0.000 0.479 82 D N 0.953 121.385 120.400 0.054 0.000 2.259 82 D HA 0.037 4.678 4.640 0.002 0.000 0.216 82 D C 2.137 178.475 176.300 0.063 0.000 0.961 82 D CA 1.862 55.891 54.000 0.048 0.000 0.878 82 D CB 0.211 41.028 40.800 0.029 0.000 1.009 82 D HN 0.627 nan 8.370 nan 0.000 0.490 83 V N -1.691 118.270 119.914 0.078 0.000 3.621 83 V HA 0.266 4.387 4.120 0.002 0.000 0.263 83 V C 0.734 176.882 176.094 0.089 0.000 1.272 83 V CA -0.532 61.807 62.300 0.065 0.000 1.080 83 V CB -0.860 30.986 31.823 0.039 0.000 0.816 83 V HN -0.059 nan 8.190 nan 0.000 0.451 84 F N 1.252 121.201 119.950 -0.002 0.000 2.629 84 F HA 0.257 4.786 4.527 0.002 0.000 0.369 84 F C 1.064 176.865 175.800 0.002 0.000 1.125 84 F CA 0.716 58.717 58.000 0.000 0.000 1.330 84 F CB 0.622 39.623 39.000 0.002 0.000 1.071 84 F HN -0.058 nan 8.300 nan 0.000 0.595 85 I N 2.705 122.766 120.570 -0.849 0.000 3.814 85 I HA 0.123 4.294 4.170 0.002 0.000 0.264 85 I C -0.406 175.223 176.117 -0.815 0.000 1.145 85 I CA 0.459 61.436 61.300 -0.538 0.000 1.375 85 I CB -0.226 37.593 38.000 -0.301 0.000 1.638 85 I HN 0.616 nan 8.210 nan 0.000 0.432 86 K N 0.935 120.715 120.400 -1.034 0.000 2.575 86 K HA 0.622 4.943 4.320 0.002 0.000 0.279 86 K C -1.876 174.473 176.600 -0.418 0.000 0.969 86 K CA -0.689 55.236 56.287 -0.604 0.000 0.868 86 K CB 2.795 35.164 32.500 -0.218 0.000 1.457 86 K HN -0.073 nan 8.250 nan 0.000 0.426 87 L N 1.336 122.542 121.223 -0.028 0.000 2.436 87 L HA 0.557 4.898 4.340 0.002 0.000 0.268 87 L C -1.995 174.916 176.870 0.069 0.000 0.974 87 L CA 0.342 55.233 54.840 0.085 0.000 0.826 87 L CB 2.031 44.266 42.059 0.293 0.000 1.291 87 L HN 0.898 nan 8.230 nan 0.000 0.406 88 D N 2.263 122.686 120.400 0.038 0.000 2.592 88 D HA 0.928 5.569 4.640 0.002 0.000 0.263 88 D C -0.733 175.586 176.300 0.031 0.000 1.132 88 D CA -0.282 53.736 54.000 0.031 0.000 0.996 88 D CB 2.182 42.989 40.800 0.010 0.000 1.442 88 D HN 0.851 nan 8.370 nan 0.000 0.486 89 G N -1.036 107.779 108.800 0.026 0.000 2.368 89 G HA2 0.509 4.471 3.960 0.002 0.000 0.293 89 G HA3 0.509 4.471 3.960 0.002 0.000 0.293 89 G C -1.743 173.169 174.900 0.020 0.000 1.467 89 G CA -0.583 44.532 45.100 0.025 0.000 0.804 89 G HN 0.469 nan 8.290 nan 0.000 0.535 90 T N -1.079 113.485 114.554 0.018 0.000 3.105 90 T HA 0.669 5.020 4.350 0.002 0.000 0.321 90 T C 0.951 175.659 174.700 0.015 0.000 1.135 90 T CA 1.435 63.544 62.100 0.014 0.000 1.053 90 T CB 0.783 69.658 68.868 0.011 0.000 1.133 90 T HN 2.704 nan 8.240 nan 0.000 0.463 91 G N 5.029 113.837 108.800 0.013 0.000 2.591 91 G HA2 -0.319 3.642 3.960 0.002 0.000 0.298 91 G HA3 -0.319 3.642 3.960 0.002 0.000 0.298 91 G C 0.544 175.454 174.900 0.016 0.000 1.195 91 G CA 0.658 45.766 45.100 0.013 0.000 0.989 91 G HN 1.383 nan 8.290 nan 0.000 0.551 92 N N 0.676 119.386 118.700 0.017 0.000 2.251 92 N HA 0.322 5.063 4.740 0.002 0.000 0.217 92 N C -0.065 175.460 175.510 0.025 0.000 1.124 92 N CA 0.153 53.215 53.050 0.021 0.000 0.843 92 N CB 0.461 38.960 38.487 0.020 0.000 1.024 92 N HN 0.356 nan 8.380 nan 0.000 0.501 93 L N 1.003 122.239 121.223 0.023 0.000 2.334 93 L HA 0.544 4.886 4.340 0.002 0.000 0.276 93 L C -0.609 176.278 176.870 0.028 0.000 1.014 93 L CA -0.906 53.948 54.840 0.023 0.000 0.815 93 L CB 1.699 43.768 42.059 0.016 0.000 1.268 93 L HN -0.012 nan 8.230 nan 0.000 0.428 94 L N 3.366 124.608 121.223 0.031 0.000 2.409 94 L HA 0.587 4.929 4.340 0.002 0.000 0.272 94 L C -0.652 176.235 176.870 0.029 0.000 0.980 94 L CA -0.517 54.346 54.840 0.037 0.000 0.826 94 L CB 2.173 44.265 42.059 0.053 0.000 1.268 94 L HN 0.179 nan 8.230 nan 0.000 0.407 95 V N 4.752 124.679 119.914 0.023 0.000 2.334 95 V HA 0.452 4.574 4.120 0.002 0.000 0.281 95 V C -0.372 175.723 176.094 0.001 0.000 1.016 95 V CA -0.735 61.570 62.300 0.007 0.000 0.832 95 V CB 1.738 33.560 31.823 -0.003 0.000 0.999 95 V HN 0.513 nan 8.190 nan 0.000 0.439 96 L N 5.851 127.072 121.223 -0.002 0.000 2.287 96 L HA 0.706 5.048 4.340 0.002 0.000 0.287 96 L C -0.273 176.552 176.870 -0.075 0.000 1.022 96 L CA -0.505 54.322 54.840 -0.022 0.000 0.814 96 L CB 1.340 43.419 42.059 0.034 0.000 1.217 96 L HN 0.647 nan 8.230 nan 0.000 0.420 97 R N 2.422 122.823 120.500 -0.165 0.000 2.407 97 R HA 0.773 5.115 4.340 0.002 0.000 0.303 97 R C -0.395 175.773 176.300 -0.219 0.000 0.981 97 R CA 0.175 56.173 56.100 -0.169 0.000 0.905 97 R CB 1.167 31.363 30.300 -0.173 0.000 1.099 97 R HN 0.931 nan 8.270 nan 0.000 0.459 98 T N 0.288 114.767 114.554 -0.125 0.000 2.831 98 T HA 0.455 4.806 4.350 0.002 0.000 0.287 98 T C -0.038 174.626 174.700 -0.061 0.000 1.070 98 T CA -0.940 61.104 62.100 -0.093 0.000 1.010 98 T CB 0.637 69.485 68.868 -0.033 0.000 1.264 98 T HN 0.331 nan 8.240 nan 0.000 0.532 99 L N 1.718 122.920 121.223 -0.034 0.000 2.483 99 L HA 0.289 4.630 4.340 0.002 0.000 0.275 99 L C -2.054 174.807 176.870 -0.015 0.000 1.220 99 L CA -1.804 53.023 54.840 -0.021 0.000 0.833 99 L CB 0.075 42.131 42.059 -0.005 0.000 1.102 99 L HN 0.538 nan 8.230 nan 0.000 0.490 100 P HA -0.034 nan 4.420 nan 0.000 0.261 100 P C 0.496 177.797 177.300 0.001 0.000 1.173 100 P CA 0.858 63.954 63.100 -0.008 0.000 0.760 100 P CB 0.433 32.129 31.700 -0.007 0.000 0.783 101 G N 3.058 111.862 108.800 0.006 0.000 2.160 101 G HA2 -0.271 3.690 3.960 0.002 0.000 0.251 101 G HA3 -0.271 3.690 3.960 0.002 0.000 0.251 101 G C 0.701 175.616 174.900 0.025 0.000 1.008 101 G CA -0.101 45.010 45.100 0.019 0.000 0.724 101 G HN 0.619 nan 8.290 nan 0.000 0.514 102 N N -0.562 118.150 118.700 0.019 0.000 2.181 102 N HA 0.251 4.992 4.740 0.002 0.000 0.207 102 N C 2.308 177.835 175.510 0.028 0.000 1.182 102 N CA 0.627 53.688 53.050 0.018 0.000 0.893 102 N CB 0.280 38.773 38.487 0.009 0.000 1.032 102 N HN 0.481 nan 8.380 nan 0.000 0.513 103 A N 1.275 124.117 122.820 0.037 0.000 1.883 103 A HA -0.226 4.095 4.320 0.002 0.000 0.217 103 A C 1.941 179.580 177.584 0.092 0.000 1.186 103 A CA 1.404 53.467 52.037 0.043 0.000 0.624 103 A CB -1.094 17.922 19.000 0.026 0.000 0.822 103 A HN 0.433 nan 8.150 nan 0.000 0.444 104 H N -0.551 118.508 119.070 -0.017 0.000 2.319 104 H HA -0.128 4.429 4.556 0.002 0.000 0.299 104 H C 2.389 177.705 175.328 -0.021 0.000 1.092 104 H CA 1.239 57.277 56.048 -0.018 0.000 1.302 104 H CB -0.060 29.693 29.762 -0.015 0.000 1.373 104 H HN 0.471 nan 8.280 nan 0.000 0.497 105 A N 1.662 124.446 122.820 -0.059 0.000 1.884 105 A HA -0.212 4.109 4.320 0.002 0.000 0.219 105 A C 2.389 179.929 177.584 -0.074 0.000 1.197 105 A CA 1.947 53.907 52.037 -0.129 0.000 0.637 105 A CB -0.665 18.289 19.000 -0.077 0.000 0.827 105 A HN 0.466 nan 8.150 nan 0.000 0.450 106 I N -0.104 120.450 120.570 -0.026 0.000 2.226 106 I HA -0.195 3.976 4.170 0.002 0.000 0.245 106 I C 2.700 178.799 176.117 -0.030 0.000 1.100 106 I CA 1.550 62.835 61.300 -0.024 0.000 1.374 106 I CB -2.124 35.877 38.000 0.003 0.000 1.057 106 I HN 0.374 nan 8.210 nan 0.000 0.413 107 G N 0.776 109.582 108.800 0.009 0.000 2.418 107 G HA2 -0.160 3.801 3.960 0.002 0.000 0.217 107 G HA3 -0.160 3.801 3.960 0.002 0.000 0.217 107 G C 1.882 176.780 174.900 -0.004 0.000 1.158 107 G CA 0.883 45.995 45.100 0.020 0.000 0.771 107 G HN 0.270 nan 8.290 nan 0.000 0.545 108 V N 0.837 120.743 119.914 -0.013 0.000 2.295 108 V HA -0.126 3.995 4.120 0.002 0.000 0.246 108 V C 2.939 178.984 176.094 -0.081 0.000 1.049 108 V CA 1.527 63.798 62.300 -0.048 0.000 1.024 108 V CB -0.422 31.335 31.823 -0.111 0.000 0.648 108 V HN 0.353 nan 8.190 nan 0.000 0.447 109 L N -0.870 120.294 121.223 -0.098 0.000 2.012 109 L HA -0.223 4.119 4.340 0.002 0.000 0.210 109 L C 2.419 179.178 176.870 -0.185 0.000 1.073 109 L CA 1.617 56.380 54.840 -0.128 0.000 0.748 109 L CB -0.553 41.436 42.059 -0.117 0.000 0.891 109 L HN 0.293 nan 8.230 nan 0.000 0.431 110 L N -0.602 120.512 121.223 -0.182 0.000 2.083 110 L HA -0.241 4.100 4.340 0.002 0.000 0.209 110 L C 2.209 178.942 176.870 -0.229 0.000 1.083 110 L CA 1.071 55.755 54.840 -0.259 0.000 0.752 110 L CB -0.545 41.409 42.059 -0.175 0.000 0.899 110 L HN 0.260 nan 8.230 nan 0.000 0.433 111 D N -0.306 120.014 120.400 -0.134 0.000 2.144 111 D HA -0.152 4.489 4.640 0.002 0.000 0.199 111 D C 1.955 178.191 176.300 -0.105 0.000 0.984 111 D CA 0.907 54.852 54.000 -0.092 0.000 0.834 111 D CB -0.203 40.570 40.800 -0.045 0.000 0.955 111 D HN 0.255 nan 8.370 nan 0.000 0.465 112 N N 0.296 118.921 118.700 -0.125 0.000 2.244 112 N HA -0.049 4.693 4.740 0.002 0.000 0.183 112 N C 2.009 177.425 175.510 -0.158 0.000 1.016 112 N CA 0.214 53.194 53.050 -0.117 0.000 0.866 112 N CB -0.177 38.242 38.487 -0.114 0.000 0.980 112 N HN 0.268 nan 8.380 nan 0.000 0.430 113 L N 0.602 121.665 121.223 -0.266 0.000 2.131 113 L HA -0.103 4.239 4.340 0.002 0.000 0.210 113 L C 0.065 176.811 176.870 -0.206 0.000 1.092 113 L CA 0.744 55.354 54.840 -0.382 0.000 0.759 113 L CB -0.366 41.138 42.059 -0.925 0.000 0.903 113 L HN 0.150 nan 8.230 nan 0.000 0.435 114 D N -0.975 119.342 120.400 -0.138 0.000 2.699 114 D HA -0.184 4.457 4.640 0.002 0.000 0.239 114 D C -0.748 175.658 176.300 0.177 0.000 1.136 114 D CA 0.527 54.533 54.000 0.010 0.000 0.668 114 D CB -0.546 40.271 40.800 0.028 0.000 1.060 114 D HN 0.189 nan 8.370 nan 0.000 0.429 115 W N 1.316 122.606 121.300 -0.016 0.000 2.272 115 W HA 0.130 4.791 4.660 0.003 0.000 0.318 115 W C 1.697 178.211 176.519 -0.008 0.000 1.255 115 W CA -0.857 56.480 57.345 -0.014 0.000 1.200 115 W CB 0.289 29.741 29.460 -0.013 0.000 1.170 115 W HN 0.068 nan 8.180 nan 0.000 0.549 116 D N 1.091 121.612 120.400 0.201 0.000 2.218 116 D HA -0.221 4.420 4.640 0.002 0.000 0.204 116 D C 0.842 177.198 176.300 0.094 0.000 0.976 116 D CA 1.378 55.441 54.000 0.104 0.000 0.853 116 D CB -0.228 40.600 40.800 0.047 0.000 0.939 116 D HN 0.495 nan 8.370 nan 0.000 0.481 117 E N 0.245 120.514 120.200 0.115 0.000 2.347 117 E HA 0.091 4.442 4.350 0.002 0.000 0.196 117 E C 0.495 177.165 176.600 0.116 0.000 1.008 117 E CA 0.342 56.799 56.400 0.094 0.000 0.852 117 E CB 0.060 29.805 29.700 0.075 0.000 0.783 117 E HN 0.406 nan 8.360 nan 0.000 0.505 118 I N 1.050 121.712 120.570 0.153 0.000 2.328 118 I HA 0.038 4.210 4.170 0.002 0.000 0.287 118 I C 0.834 176.994 176.117 0.071 0.000 1.012 118 I CA -0.409 60.957 61.300 0.110 0.000 1.195 118 I CB 1.725 39.793 38.000 0.112 0.000 1.350 118 I HN -0.133 nan 8.210 nan 0.000 0.464 119 V N 5.411 125.355 119.914 0.051 0.000 2.453 119 V HA 0.108 4.230 4.120 0.002 0.000 0.247 119 V C 1.124 177.234 176.094 0.026 0.000 1.048 119 V CA 1.385 63.706 62.300 0.036 0.000 1.049 119 V CB -0.668 31.171 31.823 0.028 0.000 0.672 119 V HN 0.963 nan 8.190 nan 0.000 0.457 120 G N -0.960 107.854 108.800 0.023 0.000 2.349 120 G HA2 0.526 4.487 3.960 0.002 0.000 0.294 120 G HA3 0.526 4.487 3.960 0.002 0.000 0.294 120 G C -0.966 173.941 174.900 0.011 0.000 1.380 120 G CA 0.171 45.278 45.100 0.013 0.000 0.811 120 G HN 0.296 nan 8.290 nan 0.000 0.519 121 T N -1.822 112.735 114.554 0.005 0.000 2.933 121 T HA 0.698 5.049 4.350 0.002 0.000 0.305 121 T C -1.200 173.501 174.700 0.001 0.000 1.092 121 T CA -0.742 61.361 62.100 0.004 0.000 1.008 121 T CB 1.948 70.817 68.868 0.001 0.000 1.102 121 T HN 0.613 nan 8.240 nan 0.000 0.469 122 I N 2.185 122.753 120.570 -0.002 0.000 2.418 122 I HA 0.457 4.628 4.170 0.002 0.000 0.287 122 I C -0.333 175.775 176.117 -0.015 0.000 1.008 122 I CA -0.671 60.621 61.300 -0.013 0.000 1.104 122 I CB 1.342 39.333 38.000 -0.015 0.000 1.264 122 I HN 0.903 nan 8.210 nan 0.000 0.438 123 C N 5.130 124.413 119.300 -0.028 0.000 2.411 123 C HA 0.829 5.291 4.460 0.002 0.000 0.330 123 C C 1.089 176.050 174.990 -0.048 0.000 1.224 123 C CA -0.293 58.711 59.018 -0.024 0.000 1.770 123 C CB 1.079 28.822 27.740 0.006 0.000 2.297 123 C HN 0.983 nan 8.230 nan 0.000 0.507 124 G N 1.146 109.928 108.800 -0.030 0.000 3.271 124 G HA2 0.306 4.268 3.960 0.002 0.000 0.174 124 G HA3 0.306 4.268 3.960 0.002 0.000 0.174 124 G C 0.110 174.997 174.900 -0.022 0.000 1.385 124 G CA 0.218 45.298 45.100 -0.034 0.000 0.979 124 G HN 0.591 nan 8.290 nan 0.000 0.610 125 D N -0.232 120.160 120.400 -0.015 0.000 2.431 125 D HA 0.091 4.732 4.640 0.002 0.000 0.235 125 D C 1.116 177.416 176.300 0.001 0.000 0.980 125 D CA 1.007 55.006 54.000 -0.003 0.000 0.912 125 D CB 0.321 41.117 40.800 -0.007 0.000 1.056 125 D HN 0.463 nan 8.370 nan 0.000 0.494 126 D N -0.381 120.012 120.400 -0.011 0.000 2.527 126 D HA 0.056 4.698 4.640 0.002 0.000 0.224 126 D C -0.247 176.036 176.300 -0.029 0.000 1.217 126 D CA 0.036 54.024 54.000 -0.019 0.000 0.819 126 D CB 0.564 41.348 40.800 -0.026 0.000 1.061 126 D HN -0.058 nan 8.370 nan 0.000 0.515 127 T N 0.276 114.817 114.554 -0.022 0.000 2.893 127 T HA 0.454 4.806 4.350 0.002 0.000 0.291 127 T C -0.969 173.722 174.700 -0.014 0.000 1.028 127 T CA -0.708 61.377 62.100 -0.026 0.000 0.995 127 T CB 2.439 71.291 68.868 -0.027 0.000 1.051 127 T HN 0.167 nan 8.240 nan 0.000 0.470 128 C N 4.176 123.470 119.300 -0.011 0.000 2.432 128 C HA 0.628 5.090 4.460 0.002 0.000 0.334 128 C C -0.504 174.487 174.990 0.003 0.000 1.155 128 C CA -0.846 58.172 59.018 0.000 0.000 1.335 128 C CB -0.493 27.253 27.740 0.010 0.000 1.964 128 C HN 0.985 nan 8.230 nan 0.000 0.444 129 L N 7.609 128.833 121.223 0.002 0.000 2.265 129 L HA 0.578 4.920 4.340 0.002 0.000 0.288 129 L C -0.611 176.265 176.870 0.011 0.000 1.058 129 L CA -0.084 54.760 54.840 0.006 0.000 0.809 129 L CB 0.959 43.019 42.059 0.001 0.000 1.179 129 L HN 0.683 nan 8.230 nan 0.000 0.429 130 I N 6.243 126.825 120.570 0.020 0.000 2.328 130 I HA 0.262 4.433 4.170 0.002 0.000 0.287 130 I C -0.377 175.758 176.117 0.030 0.000 1.012 130 I CA -0.595 60.721 61.300 0.026 0.000 1.195 130 I CB 1.601 39.625 38.000 0.039 0.000 1.350 130 I HN 0.457 nan 8.210 nan 0.000 0.464 131 I N 6.192 126.778 120.570 0.026 0.000 2.312 131 I HA 0.228 4.399 4.170 0.002 0.000 0.291 131 I C 0.035 176.174 176.117 0.037 0.000 1.031 131 I CA 0.140 61.456 61.300 0.027 0.000 1.293 131 I CB 0.769 38.780 38.000 0.019 0.000 1.403 131 I HN 0.547 nan 8.210 nan 0.000 0.484 132 C N 4.855 124.179 119.300 0.040 0.000 2.358 132 C HA 0.361 4.822 4.460 0.002 0.000 0.354 132 C C 2.079 177.091 174.990 0.036 0.000 1.183 132 C CA -0.690 58.357 59.018 0.048 0.000 2.150 132 C CB 1.450 29.222 27.740 0.054 0.000 2.361 132 C HN 0.890 nan 8.230 nan 0.000 0.535 133 R N 1.059 121.582 120.500 0.037 0.000 2.091 133 R HA -0.085 4.256 4.340 0.002 0.000 0.238 133 R C 0.870 177.182 176.300 0.020 0.000 1.136 133 R CA 2.192 58.309 56.100 0.027 0.000 0.959 133 R CB -0.081 30.235 30.300 0.027 0.000 0.856 133 R HN 0.995 nan 8.270 nan 0.000 0.437 134 T N -6.271 108.295 114.554 0.020 0.000 2.816 134 T HA 0.380 4.731 4.350 0.002 0.000 0.299 134 T C -2.437 172.272 174.700 0.016 0.000 1.230 134 T CA -1.703 60.406 62.100 0.015 0.000 1.007 134 T CB 1.976 70.849 68.868 0.009 0.000 1.289 134 T HN -0.227 nan 8.240 nan 0.000 0.508 135 P HA -0.010 nan 4.420 nan 0.000 0.216 135 P C 1.473 178.780 177.300 0.012 0.000 1.150 135 P CA 0.917 64.025 63.100 0.013 0.000 0.837 135 P CB 0.134 31.840 31.700 0.010 0.000 0.786 136 K N -0.233 120.171 120.400 0.007 0.000 2.057 136 K HA -0.154 4.167 4.320 0.002 0.000 0.207 136 K C 1.403 178.004 176.600 0.001 0.000 1.049 136 K CA 1.560 57.848 56.287 0.001 0.000 0.931 136 K CB -0.481 32.017 32.500 -0.004 0.000 0.714 136 K HN 0.042 nan 8.250 nan 0.000 0.440 137 D N 0.137 120.541 120.400 0.006 0.000 2.219 137 D HA -0.084 4.558 4.640 0.002 0.000 0.205 137 D C 1.621 177.938 176.300 0.029 0.000 0.970 137 D CA 0.869 54.876 54.000 0.011 0.000 0.851 137 D CB 0.008 40.820 40.800 0.019 0.000 0.943 137 D HN 0.239 nan 8.370 nan 0.000 0.488 138 A N 0.848 123.687 122.820 0.032 0.000 1.898 138 A HA -0.173 4.148 4.320 0.002 0.000 0.216 138 A C 2.097 179.705 177.584 0.040 0.000 1.181 138 A CA 1.172 53.235 52.037 0.043 0.000 0.620 138 A CB -0.292 18.730 19.000 0.035 0.000 0.819 138 A HN 0.060 nan 8.150 nan 0.000 0.442 139 K N -0.113 120.303 120.400 0.025 0.000 2.026 139 K HA -0.137 4.185 4.320 0.002 0.000 0.208 139 K C 2.069 178.678 176.600 0.015 0.000 1.048 139 K CA 1.548 57.846 56.287 0.020 0.000 0.929 139 K CB -0.166 32.340 32.500 0.009 0.000 0.713 139 K HN 0.423 nan 8.250 nan 0.000 0.439 140 K N 0.319 120.720 120.400 0.002 0.000 2.032 140 K HA -0.134 4.187 4.320 0.002 0.000 0.209 140 K C 2.050 178.651 176.600 0.002 0.000 1.048 140 K CA 1.458 57.732 56.287 -0.021 0.000 0.927 140 K CB -0.211 32.256 32.500 -0.054 0.000 0.712 140 K HN -0.012 nan 8.250 nan 0.000 0.441 141 V N 1.298 121.243 119.914 0.052 0.000 2.407 141 V HA -0.241 3.881 4.120 0.002 0.000 0.248 141 V C 2.602 178.775 176.094 0.132 0.000 1.055 141 V CA 2.040 64.428 62.300 0.146 0.000 1.049 141 V CB -0.420 31.521 31.823 0.197 0.000 0.662 141 V HN 0.425 nan 8.190 nan 0.000 0.455 142 S N 1.057 116.808 115.700 0.086 0.000 2.356 142 S HA -0.239 4.232 4.470 0.002 0.000 0.223 142 S C 1.907 176.540 174.600 0.055 0.000 1.032 142 S CA 1.987 60.233 58.200 0.076 0.000 1.005 142 S CB -0.482 62.755 63.200 0.061 0.000 0.867 142 S HN 0.647 nan 8.310 nan 0.000 0.449 143 N N 1.253 119.974 118.700 0.034 0.000 2.120 143 N HA -0.095 4.646 4.740 0.002 0.000 0.188 143 N C 1.869 177.389 175.510 0.016 0.000 1.024 143 N CA 1.449 54.507 53.050 0.013 0.000 0.852 143 N CB -0.883 37.603 38.487 -0.001 0.000 1.003 143 N HN 0.576 nan 8.380 nan 0.000 0.424 144 Q N 0.940 120.762 119.800 0.037 0.000 2.096 144 Q HA 0.001 4.343 4.340 0.002 0.000 0.204 144 Q C 1.979 178.038 176.000 0.098 0.000 0.982 144 Q CA 1.272 57.117 55.803 0.069 0.000 0.850 144 Q CB -0.347 28.454 28.738 0.105 0.000 0.901 144 Q HN 0.387 nan 8.270 nan 0.000 0.422 145 L N -0.690 120.594 121.223 0.103 0.000 2.072 145 L HA -0.111 4.231 4.340 0.002 0.000 0.205 145 L C 2.288 179.130 176.870 -0.048 0.000 1.079 145 L CA 0.784 55.658 54.840 0.057 0.000 0.752 145 L CB -0.352 41.758 42.059 0.086 0.000 0.906 145 L HN 0.262 nan 8.230 nan 0.000 0.436 146 L N -0.564 120.625 121.223 -0.058 0.000 2.141 146 L HA -0.163 4.178 4.340 0.002 0.000 0.209 146 L C 2.720 179.517 176.870 -0.122 0.000 1.094 146 L CA 1.352 56.108 54.840 -0.141 0.000 0.763 146 L CB -0.542 41.472 42.059 -0.075 0.000 0.908 146 L HN 0.383 nan 8.230 nan 0.000 0.437 147 S N -0.665 114.999 115.700 -0.060 0.000 2.555 147 S HA -0.080 4.392 4.470 0.002 0.000 0.230 147 S C 1.767 176.338 174.600 -0.048 0.000 0.978 147 S CA 0.513 58.686 58.200 -0.046 0.000 0.934 147 S CB -0.167 63.020 63.200 -0.021 0.000 0.766 147 S HN 0.394 nan 8.310 nan 0.000 0.533 148 M N 0.865 120.428 119.600 -0.061 0.000 2.556 148 M HA 0.309 4.790 4.480 0.002 0.000 0.245 148 M C 0.439 176.686 176.300 -0.088 0.000 1.128 148 M CA 0.258 55.526 55.300 -0.053 0.000 1.069 148 M CB -0.203 32.376 32.600 -0.034 0.000 1.469 148 M HN 0.498 nan 8.290 nan 0.000 0.494 149 L N 0.000 121.138 121.223 -0.142 0.000 2.949 149 L HA 0.000 4.341 4.340 0.002 0.000 0.249 149 L CA 0.000 54.747 54.840 -0.155 0.000 0.813 149 L CB 0.000 41.884 42.059 -0.291 0.000 0.961 149 L HN 0.000 nan 8.230 nan 0.000 0.502