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 1ha7_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKTPLTEAVS IADSQGRFLS STEIQVAFGR FRQAKAGLEA AKALTSKADS DATA SEQUENCE LISGAAQAVY NKFPYTTQMQ GPNYAADQRG KDKCARDIGY YLRMVTYCLI DATA SEQUENCE AGGTGPMDEY LIAGIDEINR TFELSPSWYI EALKYIKANH GLSXXXXXXX DATA SEQUENCE XXXXXGDAAT EANSYLDYAI NALS 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 0.000 176.244 176.300 -0.094 0.000 1.140 1 M CA 0.000 55.232 55.300 -0.113 0.000 0.988 1 M CB 0.000 32.530 32.600 -0.116 0.000 1.302 2 K N 3.675 124.018 120.400 -0.095 0.000 2.220 2 K HA 0.551 4.871 4.320 0.000 0.000 0.283 2 K C -0.952 175.595 176.600 -0.088 0.000 1.098 2 K CA 0.510 56.747 56.287 -0.082 0.000 0.928 2 K CB 0.141 32.594 32.500 -0.078 0.000 1.214 2 K HN 0.745 nan 8.250 nan 0.000 0.442 3 T N 1.064 115.571 114.554 -0.078 0.000 2.894 3 T HA 0.314 4.664 4.350 0.000 0.000 0.309 3 T C -2.339 172.314 174.700 -0.077 0.000 1.208 3 T CA -1.877 60.178 62.100 -0.075 0.000 1.016 3 T CB 1.734 70.554 68.868 -0.080 0.000 1.192 3 T HN 0.098 nan 8.240 nan 0.000 0.491 4 P HA -0.091 nan 4.420 nan 0.000 0.214 4 P C 1.751 178.980 177.300 -0.118 0.000 1.169 4 P CA 1.215 64.252 63.100 -0.105 0.000 0.908 4 P CB -0.037 31.582 31.700 -0.135 0.000 0.791 5 L N -1.827 119.313 121.223 -0.138 0.000 2.083 5 L HA -0.153 4.187 4.340 0.000 0.000 0.209 5 L C 2.315 179.137 176.870 -0.080 0.000 1.083 5 L CA 1.770 56.538 54.840 -0.120 0.000 0.752 5 L CB -1.588 40.405 42.059 -0.110 0.000 0.899 5 L HN 0.069 nan 8.230 nan 0.000 0.433 6 T N -0.864 113.646 114.554 -0.073 0.000 2.737 6 T HA -0.126 4.224 4.350 0.000 0.000 0.265 6 T C 1.805 176.469 174.700 -0.060 0.000 1.038 6 T CA 1.037 63.099 62.100 -0.063 0.000 1.144 6 T CB -0.073 68.757 68.868 -0.065 0.000 0.866 6 T HN 0.327 nan 8.240 nan 0.000 0.434 7 E N 1.180 121.343 120.200 -0.062 0.000 2.110 7 E HA -0.071 4.279 4.350 0.000 0.000 0.193 7 E C 2.609 179.178 176.600 -0.052 0.000 0.988 7 E CA 1.031 57.399 56.400 -0.054 0.000 0.804 7 E CB -0.273 29.396 29.700 -0.052 0.000 0.745 7 E HN 0.474 nan 8.360 nan 0.000 0.458 8 A N 1.266 124.050 122.820 -0.060 0.000 1.865 8 A HA -0.168 4.152 4.320 0.000 0.000 0.217 8 A C 2.599 180.152 177.584 -0.051 0.000 1.191 8 A CA 1.594 53.596 52.037 -0.058 0.000 0.623 8 A CB -0.818 18.138 19.000 -0.073 0.000 0.826 8 A HN 0.125 nan 8.150 nan 0.000 0.444 9 V N -0.017 119.864 119.914 -0.054 0.000 2.343 9 V HA -0.220 3.900 4.120 0.000 0.000 0.247 9 V C 2.800 178.863 176.094 -0.052 0.000 1.051 9 V CA 2.286 64.554 62.300 -0.053 0.000 1.036 9 V CB -0.846 30.946 31.823 -0.053 0.000 0.654 9 V HN 0.575 nan 8.190 nan 0.000 0.451 10 S N 0.367 116.038 115.700 -0.048 0.000 2.359 10 S HA -0.168 4.302 4.470 0.000 0.000 0.224 10 S C 1.847 176.424 174.600 -0.039 0.000 1.035 10 S CA 1.979 60.153 58.200 -0.044 0.000 1.018 10 S CB -0.400 62.775 63.200 -0.042 0.000 0.876 10 S HN 0.565 nan 8.310 nan 0.000 0.448 11 I N 2.198 122.747 120.570 -0.036 0.000 2.099 11 I HA -0.231 3.939 4.170 0.000 0.000 0.239 11 I C 2.798 178.898 176.117 -0.028 0.000 1.066 11 I CA 1.255 62.538 61.300 -0.028 0.000 1.324 11 I CB -0.865 37.120 38.000 -0.025 0.000 1.037 11 I HN 0.250 nan 8.210 nan 0.000 0.401 12 A N 0.785 123.586 122.820 -0.032 0.000 1.884 12 A HA -0.360 3.960 4.320 0.000 0.000 0.219 12 A C 2.060 179.616 177.584 -0.045 0.000 1.197 12 A CA 2.702 54.719 52.037 -0.032 0.000 0.637 12 A CB -1.008 17.969 19.000 -0.038 0.000 0.827 12 A HN 0.517 nan 8.150 nan 0.000 0.450 13 D N -0.944 119.421 120.400 -0.057 0.000 2.144 13 D HA -0.123 4.517 4.640 0.000 0.000 0.199 13 D C 2.159 178.431 176.300 -0.047 0.000 0.984 13 D CA 1.551 55.512 54.000 -0.065 0.000 0.834 13 D CB -0.155 40.605 40.800 -0.066 0.000 0.955 13 D HN 0.357 nan 8.370 nan 0.000 0.465 14 S N -0.953 114.725 115.700 -0.037 0.000 2.419 14 S HA -0.167 4.303 4.470 0.000 0.000 0.233 14 S C 1.584 176.171 174.600 -0.021 0.000 1.016 14 S CA 1.228 59.411 58.200 -0.028 0.000 0.974 14 S CB -0.192 62.993 63.200 -0.024 0.000 0.786 14 S HN 0.379 nan 8.310 nan 0.000 0.492 15 Q N -0.567 119.221 119.800 -0.020 0.000 2.282 15 Q HA 0.335 4.675 4.340 0.000 0.000 0.206 15 Q C 1.184 177.180 176.000 -0.007 0.000 0.878 15 Q CA 0.296 56.094 55.803 -0.010 0.000 0.944 15 Q CB 0.430 29.166 28.738 -0.004 0.000 1.100 15 Q HN 0.581 nan 8.270 nan 0.000 0.509 16 G N 1.995 110.782 108.800 -0.022 0.000 2.198 16 G HA2 -0.310 3.650 3.960 0.000 0.000 0.260 16 G HA3 -0.310 3.650 3.960 0.000 0.000 0.260 16 G C -0.216 174.678 174.900 -0.010 0.000 1.025 16 G CA 0.100 45.184 45.100 -0.027 0.000 0.769 16 G HN 0.189 nan 8.290 nan 0.000 0.507 17 R N -1.276 119.219 120.500 -0.008 0.000 2.604 17 R HA 0.653 4.993 4.340 0.000 0.000 0.287 17 R C -0.047 176.271 176.300 0.029 0.000 0.970 17 R CA -0.873 55.257 56.100 0.051 0.000 0.946 17 R CB 0.892 31.224 30.300 0.053 0.000 1.127 17 R HN 0.064 nan 8.270 nan 0.000 0.473 18 F N 1.397 121.339 119.950 -0.014 0.000 2.444 18 F HA 0.165 4.692 4.527 -0.001 0.000 0.331 18 F C 0.957 176.745 175.800 -0.019 0.000 1.167 18 F CA -0.137 57.854 58.000 -0.015 0.000 1.262 18 F CB 0.500 39.492 39.000 -0.013 0.000 1.196 18 F HN 0.158 nan 8.300 nan 0.000 0.583 19 L N 1.917 123.227 121.223 0.144 0.000 2.467 19 L HA 0.244 4.584 4.340 0.000 0.000 0.270 19 L C 0.393 177.308 176.870 0.076 0.000 1.205 19 L CA 0.072 54.952 54.840 0.067 0.000 0.828 19 L CB 0.479 42.554 42.059 0.027 0.000 1.101 19 L HN 0.818 nan 8.230 nan 0.000 0.479 20 S N -1.240 114.478 115.700 0.030 0.000 2.903 20 S HA 0.264 4.734 4.470 0.000 0.000 0.314 20 S C 0.795 175.389 174.600 -0.010 0.000 1.177 20 S CA -0.075 58.136 58.200 0.018 0.000 0.859 20 S CB 1.059 64.274 63.200 0.025 0.000 1.265 20 S HN 0.633 nan 8.310 nan 0.000 0.584 21 S N 0.686 116.383 115.700 -0.004 0.000 2.387 21 S HA -0.171 4.299 4.470 0.000 0.000 0.230 21 S C 1.702 176.293 174.600 -0.015 0.000 1.035 21 S CA 2.157 60.353 58.200 -0.007 0.000 1.014 21 S CB -1.806 61.406 63.200 0.020 0.000 0.836 21 S HN 0.758 nan 8.310 nan 0.000 0.466 22 T N 2.372 116.922 114.554 -0.007 0.000 2.652 22 T HA -0.098 4.252 4.350 0.000 0.000 0.267 22 T C 1.732 176.413 174.700 -0.032 0.000 1.039 22 T CA 1.981 64.076 62.100 -0.008 0.000 1.153 22 T CB -0.548 68.317 68.868 -0.004 0.000 0.863 22 T HN 0.596 nan 8.240 nan 0.000 0.428 23 E N 0.499 120.673 120.200 -0.043 0.000 2.208 23 E HA 0.095 4.445 4.350 0.000 0.000 0.193 23 E C 2.016 178.546 176.600 -0.118 0.000 0.988 23 E CA 0.424 56.785 56.400 -0.066 0.000 0.828 23 E CB -0.293 29.376 29.700 -0.052 0.000 0.763 23 E HN 0.495 nan 8.360 nan 0.000 0.478 24 I N 0.624 121.104 120.570 -0.150 0.000 2.353 24 I HA -0.267 3.903 4.170 0.000 0.000 0.248 24 I C 2.039 177.894 176.117 -0.437 0.000 1.119 24 I CA 1.078 62.189 61.300 -0.316 0.000 1.417 24 I CB -0.107 37.697 38.000 -0.326 0.000 1.078 24 I HN 0.124 nan 8.210 nan 0.000 0.421 25 Q N -0.133 119.568 119.800 -0.165 0.000 2.230 25 Q HA -0.121 4.219 4.340 0.000 0.000 0.202 25 Q C 2.378 178.397 176.000 0.032 0.000 0.963 25 Q CA 1.055 56.889 55.803 0.051 0.000 0.866 25 Q CB 0.046 28.849 28.738 0.109 0.000 0.931 25 Q HN 0.355 nan 8.270 nan 0.000 0.452 26 V N 0.828 120.710 119.914 -0.053 0.000 2.295 26 V HA -0.287 3.833 4.120 0.000 0.000 0.246 26 V C 2.241 178.258 176.094 -0.128 0.000 1.049 26 V CA 1.885 64.144 62.300 -0.069 0.000 1.024 26 V CB -0.889 30.883 31.823 -0.084 0.000 0.648 26 V HN 0.411 nan 8.190 nan 0.000 0.447 27 A N -0.298 122.402 122.820 -0.200 0.000 1.883 27 A HA -0.206 4.114 4.320 0.000 0.000 0.217 27 A C 2.057 179.541 177.584 -0.167 0.000 1.186 27 A CA 1.891 53.723 52.037 -0.342 0.000 0.624 27 A CB -0.762 18.100 19.000 -0.229 0.000 0.822 27 A HN 0.426 nan 8.150 nan 0.000 0.444 28 F N 0.474 120.428 119.950 0.008 0.000 2.091 28 F HA -0.146 4.381 4.527 0.000 0.000 0.299 28 F C 2.694 178.509 175.800 0.025 0.000 1.103 28 F CA 0.822 58.872 58.000 0.084 0.000 1.228 28 F CB -1.380 37.658 39.000 0.064 0.000 0.984 28 F HN 0.265 nan 8.300 nan 0.000 0.477 29 G N -0.923 107.981 108.800 0.174 0.000 2.446 29 G HA2 -0.327 3.633 3.960 0.000 0.000 0.217 29 G HA3 -0.327 3.633 3.960 0.000 0.000 0.217 29 G C 1.792 176.698 174.900 0.010 0.000 1.168 29 G CA 1.081 46.224 45.100 0.072 0.000 0.771 29 G HN 0.224 nan 8.290 nan 0.000 0.551 30 R N 0.187 120.623 120.500 -0.107 0.000 2.073 30 R HA 0.002 4.342 4.340 0.000 0.000 0.234 30 R C 2.209 178.441 176.300 -0.114 0.000 1.134 30 R CA 1.311 57.294 56.100 -0.195 0.000 0.952 30 R CB -0.983 29.066 30.300 -0.417 0.000 0.850 30 R HN 0.318 nan 8.270 nan 0.000 0.433 31 F N 0.903 120.902 119.950 0.082 0.000 2.293 31 F HA 0.064 4.591 4.527 -0.000 0.000 0.300 31 F C 2.418 178.259 175.800 0.068 0.000 1.086 31 F CA 1.258 59.306 58.000 0.079 0.000 1.375 31 F CB -0.634 38.430 39.000 0.108 0.000 1.045 31 F HN 0.128 nan 8.300 nan 0.000 0.516 32 R N 0.353 120.987 120.500 0.223 0.000 2.075 32 R HA -0.188 4.152 4.340 0.000 0.000 0.232 32 R C 2.121 178.477 176.300 0.095 0.000 1.126 32 R CA 1.488 57.667 56.100 0.131 0.000 0.963 32 R CB -0.297 30.056 30.300 0.088 0.000 0.858 32 R HN 0.200 nan 8.270 nan 0.000 0.435 33 Q N 0.453 120.301 119.800 0.081 0.000 2.123 33 Q HA 0.042 4.382 4.340 0.000 0.000 0.199 33 Q C 1.868 177.914 176.000 0.076 0.000 0.966 33 Q CA 1.886 57.725 55.803 0.060 0.000 0.845 33 Q CB -0.247 28.515 28.738 0.040 0.000 0.907 33 Q HN 0.438 nan 8.270 nan 0.000 0.439 34 A N 0.684 123.567 122.820 0.105 0.000 2.032 34 A HA -0.264 4.056 4.320 0.000 0.000 0.221 34 A C 1.864 179.506 177.584 0.098 0.000 1.165 34 A CA 1.766 53.873 52.037 0.117 0.000 0.645 34 A CB -0.473 18.638 19.000 0.185 0.000 0.807 34 A HN 0.400 nan 8.150 nan 0.000 0.453 35 K N -0.456 119.999 120.400 0.092 0.000 2.063 35 K HA -0.105 4.215 4.320 0.000 0.000 0.208 35 K C 2.271 178.901 176.600 0.050 0.000 1.048 35 K CA 1.344 57.670 56.287 0.066 0.000 0.928 35 K CB -0.298 32.236 32.500 0.057 0.000 0.713 35 K HN 0.467 nan 8.250 nan 0.000 0.442 36 A N 1.015 123.864 122.820 0.047 0.000 1.935 36 A HA 0.042 4.362 4.320 0.000 0.000 0.214 36 A C 2.428 180.036 177.584 0.039 0.000 1.178 36 A CA 1.338 53.396 52.037 0.035 0.000 0.640 36 A CB -0.842 18.173 19.000 0.027 0.000 0.825 36 A HN 0.386 nan 8.150 nan 0.000 0.447 37 G N 0.041 108.875 108.800 0.056 0.000 2.422 37 G HA2 -0.148 3.812 3.960 0.000 0.000 0.218 37 G HA3 -0.148 3.812 3.960 0.000 0.000 0.218 37 G C 1.516 176.454 174.900 0.065 0.000 1.146 37 G CA 1.030 46.172 45.100 0.070 0.000 0.769 37 G HN 0.412 nan 8.290 nan 0.000 0.547 38 L N 0.146 121.406 121.223 0.062 0.000 2.141 38 L HA 0.002 4.342 4.340 0.000 0.000 0.209 38 L C 2.844 179.740 176.870 0.044 0.000 1.094 38 L CA 0.770 55.645 54.840 0.057 0.000 0.763 38 L CB -0.229 41.865 42.059 0.058 0.000 0.908 38 L HN 0.129 nan 8.230 nan 0.000 0.437 39 E N 0.338 120.560 120.200 0.037 0.000 2.107 39 E HA -0.115 4.235 4.350 0.000 0.000 0.191 39 E C 2.325 178.937 176.600 0.019 0.000 0.982 39 E CA 1.203 57.619 56.400 0.026 0.000 0.809 39 E CB -0.179 29.535 29.700 0.022 0.000 0.756 39 E HN 0.415 nan 8.360 nan 0.000 0.459 40 A N 1.719 124.548 122.820 0.016 0.000 1.902 40 A HA -0.111 4.209 4.320 0.000 0.000 0.217 40 A C 2.439 180.027 177.584 0.008 0.000 1.181 40 A CA 2.102 54.137 52.037 -0.004 0.000 0.623 40 A CB -0.607 18.388 19.000 -0.008 0.000 0.818 40 A HN 0.262 nan 8.150 nan 0.000 0.443 41 A N -0.165 122.673 122.820 0.031 0.000 1.902 41 A HA -0.184 4.136 4.320 0.000 0.000 0.217 41 A C 2.126 179.730 177.584 0.032 0.000 1.181 41 A CA 1.827 53.887 52.037 0.038 0.000 0.623 41 A CB -0.451 18.584 19.000 0.058 0.000 0.818 41 A HN 0.541 nan 8.150 nan 0.000 0.443 42 K N -0.394 120.025 120.400 0.032 0.000 2.026 42 K HA -0.111 4.209 4.320 0.000 0.000 0.208 42 K C 2.369 178.983 176.600 0.025 0.000 1.048 42 K CA 1.191 57.496 56.287 0.029 0.000 0.929 42 K CB -0.383 32.134 32.500 0.028 0.000 0.713 42 K HN 0.449 nan 8.250 nan 0.000 0.439 43 A N 1.647 124.478 122.820 0.019 0.000 1.883 43 A HA -0.154 4.166 4.320 0.000 0.000 0.217 43 A C 2.184 179.784 177.584 0.026 0.000 1.186 43 A CA 1.352 53.400 52.037 0.018 0.000 0.624 43 A CB -0.705 18.299 19.000 0.007 0.000 0.822 43 A HN 0.165 nan 8.150 nan 0.000 0.444 44 L N -0.844 120.392 121.223 0.022 0.000 2.083 44 L HA -0.158 4.182 4.340 0.000 0.000 0.209 44 L C 2.811 179.703 176.870 0.038 0.000 1.083 44 L CA 1.698 56.560 54.840 0.037 0.000 0.752 44 L CB -0.910 41.169 42.059 0.032 0.000 0.899 44 L HN 0.359 nan 8.230 nan 0.000 0.433 45 T N -0.618 113.953 114.554 0.029 0.000 2.674 45 T HA -0.199 4.151 4.350 0.000 0.000 0.265 45 T C 2.110 176.828 174.700 0.030 0.000 1.039 45 T CA 1.788 63.904 62.100 0.026 0.000 1.150 45 T CB -0.333 68.551 68.868 0.027 0.000 0.864 45 T HN 0.549 nan 8.240 nan 0.000 0.427 46 S N 2.385 118.103 115.700 0.030 0.000 2.420 46 S HA -0.171 4.299 4.470 0.000 0.000 0.237 46 S C 1.504 176.125 174.600 0.034 0.000 1.023 46 S CA 1.203 59.421 58.200 0.030 0.000 0.991 46 S CB -0.505 62.712 63.200 0.027 0.000 0.792 46 S HN 0.795 nan 8.310 nan 0.000 0.488 47 K N -0.049 120.376 120.400 0.042 0.000 2.618 47 K HA 0.695 5.015 4.320 0.000 0.000 0.207 47 K C 1.479 178.115 176.600 0.059 0.000 1.058 47 K CA 0.247 56.564 56.287 0.050 0.000 1.086 47 K CB 0.394 32.929 32.500 0.057 0.000 0.827 47 K HN 0.212 nan 8.250 nan 0.000 0.481 48 A N 2.091 124.941 122.820 0.050 0.000 1.865 48 A HA -0.222 4.098 4.320 0.000 0.000 0.217 48 A C 1.645 179.258 177.584 0.048 0.000 1.191 48 A CA 1.944 54.011 52.037 0.051 0.000 0.623 48 A CB -0.458 18.563 19.000 0.036 0.000 0.826 48 A HN 0.411 nan 8.150 nan 0.000 0.444 49 D N -0.508 119.913 120.400 0.036 0.000 2.116 49 D HA -0.145 4.495 4.640 0.000 0.000 0.193 49 D C 2.284 178.604 176.300 0.033 0.000 0.998 49 D CA 1.687 55.703 54.000 0.027 0.000 0.836 49 D CB -0.416 40.397 40.800 0.021 0.000 0.951 49 D HN 0.434 nan 8.370 nan 0.000 0.449 50 S N 0.133 115.862 115.700 0.048 0.000 2.351 50 S HA -0.126 4.344 4.470 0.000 0.000 0.220 50 S C 2.263 176.924 174.600 0.102 0.000 1.035 50 S CA 0.794 59.034 58.200 0.066 0.000 1.031 50 S CB -0.396 62.848 63.200 0.074 0.000 0.928 50 S HN 0.181 nan 8.310 nan 0.000 0.433 51 L N 0.810 122.113 121.223 0.134 0.000 2.042 51 L HA -0.132 4.208 4.340 0.000 0.000 0.210 51 L C 2.436 179.384 176.870 0.129 0.000 1.076 51 L CA 1.460 56.431 54.840 0.219 0.000 0.749 51 L CB -0.563 41.606 42.059 0.183 0.000 0.893 51 L HN 0.402 nan 8.230 nan 0.000 0.432 52 I N -0.535 120.067 120.570 0.052 0.000 2.163 52 I HA -0.278 3.892 4.170 0.000 0.000 0.240 52 I C 2.824 178.884 176.117 -0.094 0.000 1.081 52 I CA 1.590 62.884 61.300 -0.009 0.000 1.353 52 I CB -0.404 37.598 38.000 0.003 0.000 1.054 52 I HN 0.336 nan 8.210 nan 0.000 0.407 53 S N 0.984 116.639 115.700 -0.074 0.000 2.382 53 S HA -0.111 4.359 4.470 0.000 0.000 0.228 53 S C 2.139 176.613 174.600 -0.211 0.000 1.027 53 S CA 1.127 59.264 58.200 -0.105 0.000 0.991 53 S CB -1.244 61.927 63.200 -0.048 0.000 0.823 53 S HN 0.490 nan 8.310 nan 0.000 0.469 54 G N 1.346 109.998 108.800 -0.247 0.000 2.402 54 G HA2 0.133 4.093 3.960 0.000 0.000 0.216 54 G HA3 0.133 4.093 3.960 0.000 0.000 0.216 54 G C 1.673 175.844 174.900 -1.215 0.000 1.162 54 G CA 0.723 45.495 45.100 -0.547 0.000 0.777 54 G HN 0.783 nan 8.290 nan 0.000 0.539 55 A N 1.095 123.319 122.820 -0.993 0.000 1.930 55 A HA 0.355 4.675 4.320 0.000 0.000 0.217 55 A C 2.782 180.045 177.584 -0.536 0.000 1.175 55 A CA 2.042 53.629 52.037 -0.750 0.000 0.627 55 A CB -0.681 18.208 19.000 -0.185 0.000 0.815 55 A HN 0.698 nan 8.150 nan 0.000 0.443 56 A N -0.926 121.603 122.820 -0.484 0.000 1.898 56 A HA -0.174 4.146 4.320 0.000 0.000 0.216 56 A C 2.145 179.167 177.584 -0.936 0.000 1.181 56 A CA 2.048 53.693 52.037 -0.653 0.000 0.620 56 A CB -0.482 18.250 19.000 -0.446 0.000 0.819 56 A HN 0.503 nan 8.150 nan 0.000 0.442 57 Q N -0.060 119.408 119.800 -0.553 0.000 2.167 57 Q HA 0.003 4.343 4.340 0.000 0.000 0.202 57 Q C 1.966 177.773 176.000 -0.322 0.000 0.970 57 Q CA 1.920 57.528 55.803 -0.325 0.000 0.855 57 Q CB -0.615 28.015 28.738 -0.181 0.000 0.911 57 Q HN 0.558 nan 8.270 nan 0.000 0.438 58 A N -0.784 121.792 122.820 -0.407 0.000 1.969 58 A HA -0.091 4.229 4.320 0.000 0.000 0.218 58 A C 2.189 179.642 177.584 -0.218 0.000 1.169 58 A CA 1.506 53.387 52.037 -0.260 0.000 0.635 58 A CB -0.570 18.288 19.000 -0.236 0.000 0.810 58 A HN 0.260 nan 8.150 nan 0.000 0.445 59 V N -1.196 118.525 119.914 -0.322 0.000 2.323 59 V HA -0.226 3.894 4.120 0.000 0.000 0.244 59 V C 2.365 178.384 176.094 -0.124 0.000 1.041 59 V CA 1.671 63.856 62.300 -0.193 0.000 1.025 59 V CB -1.155 30.473 31.823 -0.325 0.000 0.656 59 V HN 0.633 nan 8.190 nan 0.000 0.451 60 Y N 1.093 121.293 120.300 -0.167 0.000 2.274 60 Y HA -0.162 4.388 4.550 0.000 0.000 0.290 60 Y C 2.330 178.135 175.900 -0.158 0.000 1.145 60 Y CA 0.974 58.960 58.100 -0.189 0.000 1.203 60 Y CB -1.449 36.905 38.460 -0.177 0.000 0.984 60 Y HN 0.394 nan 8.280 nan 0.000 0.533 61 N N -0.372 118.319 118.700 -0.015 0.000 2.142 61 N HA -0.157 4.583 4.740 0.000 0.000 0.186 61 N C 2.014 177.448 175.510 -0.127 0.000 1.023 61 N CA 0.656 53.671 53.050 -0.057 0.000 0.852 61 N CB -0.058 38.389 38.487 -0.066 0.000 0.998 61 N HN 0.096 nan 8.380 nan 0.000 0.424 62 K N 0.690 120.953 120.400 -0.228 0.000 2.103 62 K HA -0.021 4.299 4.320 0.000 0.000 0.204 62 K C -0.312 175.894 176.600 -0.655 0.000 1.052 62 K CA 0.992 56.989 56.287 -0.485 0.000 0.945 62 K CB 0.114 32.205 32.500 -0.682 0.000 0.722 62 K HN 0.089 nan 8.250 nan 0.000 0.443 63 F N 1.603 121.499 119.950 -0.091 0.000 2.523 63 F HA 0.281 4.808 4.527 0.000 0.000 0.322 63 F C -1.650 173.920 175.800 -0.382 0.000 1.361 63 F CA -2.236 55.632 58.000 -0.221 0.000 1.151 63 F CB 1.365 40.102 39.000 -0.437 0.000 1.391 63 F HN -0.037 nan 8.300 nan 0.000 0.566 64 P HA -0.269 nan 4.420 nan 0.000 0.218 64 P C 1.409 178.664 177.300 -0.074 0.000 1.146 64 P CA 1.712 64.783 63.100 -0.047 0.000 0.813 64 P CB -0.251 31.454 31.700 0.009 0.000 0.778 65 Y N 0.350 120.670 120.300 0.033 0.000 2.421 65 Y HA -0.072 4.478 4.550 -0.000 0.000 0.292 65 Y C 2.120 177.965 175.900 -0.092 0.000 1.136 65 Y CA 1.306 59.387 58.100 -0.032 0.000 1.255 65 Y CB -2.378 36.085 38.460 0.005 0.000 0.991 65 Y HN -0.042 nan 8.280 nan 0.000 0.552 66 T N -2.596 111.616 114.554 -0.570 0.000 3.098 66 T HA -0.101 4.249 4.350 0.000 0.000 0.266 66 T C 1.286 175.833 174.700 -0.255 0.000 1.145 66 T CA 1.133 63.005 62.100 -0.380 0.000 1.092 66 T CB -0.862 67.566 68.868 -0.734 0.000 0.908 66 T HN 0.618 nan 8.240 nan 0.000 0.526 67 T N -2.538 111.856 114.554 -0.267 0.000 3.044 67 T HA 0.318 4.668 4.350 0.000 0.000 0.260 67 T C 1.496 176.088 174.700 -0.179 0.000 1.019 67 T CA -0.444 61.481 62.100 -0.293 0.000 0.921 67 T CB 0.192 68.838 68.868 -0.371 0.000 1.053 67 T HN 0.448 nan 8.240 nan 0.000 0.533 68 Q N 0.776 120.495 119.800 -0.136 0.000 2.377 68 Q HA 0.422 4.762 4.340 0.000 0.000 0.193 68 Q C 0.477 176.402 176.000 -0.124 0.000 0.986 68 Q CA -0.033 55.709 55.803 -0.103 0.000 0.851 68 Q CB -0.083 28.619 28.738 -0.059 0.000 0.986 68 Q HN 0.408 nan 8.270 nan 0.000 0.559 69 M N 2.530 122.004 119.600 -0.209 0.000 2.226 69 M HA -0.132 4.348 4.480 0.000 0.000 0.352 69 M C 0.820 177.037 176.300 -0.138 0.000 1.226 69 M CA 0.336 55.459 55.300 -0.295 0.000 0.943 69 M CB 0.303 32.423 32.600 -0.801 0.000 1.805 69 M HN 0.229 nan 8.290 nan 0.000 0.465 70 Q N 2.041 121.807 119.800 -0.056 0.000 2.378 70 Q HA 0.076 4.416 4.340 0.000 0.000 0.205 70 Q C 1.031 177.097 176.000 0.109 0.000 0.954 70 Q CA 0.568 56.385 55.803 0.023 0.000 0.901 70 Q CB -0.510 28.236 28.738 0.013 0.000 0.981 70 Q HN 0.959 nan 8.270 nan 0.000 0.483 71 G N 3.087 112.008 108.800 0.201 0.000 2.670 71 G HA2 0.006 3.966 3.960 0.000 0.000 0.233 71 G HA3 0.006 3.966 3.960 0.000 0.000 0.233 71 G C -1.411 173.652 174.900 0.272 0.000 1.251 71 G CA -0.632 44.648 45.100 0.300 0.000 0.849 71 G HN 0.086 nan 8.290 nan 0.000 0.588 72 P HA -0.096 nan 4.420 nan 0.000 0.223 72 P C 1.110 178.489 177.300 0.133 0.000 1.151 72 P CA 0.849 64.036 63.100 0.145 0.000 0.787 72 P CB 0.139 31.921 31.700 0.137 0.000 0.788 73 N N -1.086 117.684 118.700 0.116 0.000 2.515 73 N HA -0.103 4.637 4.740 0.000 0.000 0.185 73 N C 0.317 175.737 175.510 -0.150 0.000 1.109 73 N CA 0.350 53.403 53.050 0.005 0.000 0.903 73 N CB -0.805 37.650 38.487 -0.053 0.000 0.969 73 N HN 0.228 nan 8.380 nan 0.000 0.450 74 Y N 0.002 120.365 120.300 0.106 0.000 2.596 74 Y HA 0.627 5.177 4.550 0.000 0.000 0.326 74 Y C 0.450 176.301 175.900 -0.080 0.000 1.167 74 Y CA -1.302 56.786 58.100 -0.020 0.000 1.246 74 Y CB 1.254 39.712 38.460 -0.003 0.000 1.347 74 Y HN 0.017 nan 8.280 nan 0.000 0.515 75 A N 0.200 123.023 122.820 0.006 0.000 3.150 75 A HA 0.633 4.953 4.320 0.000 0.000 0.328 75 A C 0.563 178.035 177.584 -0.187 0.000 1.104 75 A CA 0.151 52.121 52.037 -0.111 0.000 0.937 75 A CB -0.822 18.073 19.000 -0.174 0.000 1.073 75 A HN 0.808 nan 8.150 nan 0.000 0.497 76 A N 0.440 123.203 122.820 -0.095 0.000 2.115 76 A HA 0.324 4.644 4.320 0.000 0.000 0.211 76 A C 0.732 178.257 177.584 -0.099 0.000 1.169 76 A CA 0.848 52.815 52.037 -0.116 0.000 0.787 76 A CB 0.040 18.996 19.000 -0.072 0.000 0.858 76 A HN 0.629 nan 8.150 nan 0.000 0.474 77 D N -2.254 118.104 120.400 -0.069 0.000 2.392 77 D HA 0.313 4.953 4.640 0.000 0.000 0.246 77 D C 0.537 176.801 176.300 -0.060 0.000 1.013 77 D CA -0.662 53.305 54.000 -0.054 0.000 0.993 77 D CB 0.800 41.586 40.800 -0.024 0.000 1.219 77 D HN -0.125 nan 8.370 nan 0.000 0.538 78 Q N -0.039 119.733 119.800 -0.047 0.000 2.181 78 Q HA -0.168 4.172 4.340 0.000 0.000 0.205 78 Q C 2.032 178.014 176.000 -0.029 0.000 0.980 78 Q CA 1.686 57.464 55.803 -0.041 0.000 0.862 78 Q CB -0.176 28.543 28.738 -0.030 0.000 0.905 78 Q HN 0.579 nan 8.270 nan 0.000 0.429 79 R N -0.969 119.519 120.500 -0.020 0.000 2.073 79 R HA -0.113 4.227 4.340 0.000 0.000 0.234 79 R C 2.023 178.316 176.300 -0.011 0.000 1.134 79 R CA 1.621 57.715 56.100 -0.011 0.000 0.952 79 R CB -0.793 29.508 30.300 0.001 0.000 0.850 79 R HN 0.398 nan 8.270 nan 0.000 0.433 80 G N 1.170 109.963 108.800 -0.013 0.000 2.433 80 G HA2 -0.251 3.709 3.960 0.000 0.000 0.216 80 G HA3 -0.251 3.709 3.960 0.000 0.000 0.216 80 G C 1.366 176.256 174.900 -0.016 0.000 1.186 80 G CA 0.784 45.877 45.100 -0.011 0.000 0.779 80 G HN 0.329 nan 8.290 nan 0.000 0.543 81 K N 0.225 120.602 120.400 -0.037 0.000 2.103 81 K HA -0.086 4.234 4.320 0.000 0.000 0.207 81 K C 2.087 178.701 176.600 0.023 0.000 1.048 81 K CA 1.354 57.646 56.287 0.008 0.000 0.930 81 K CB -0.089 32.382 32.500 -0.048 0.000 0.716 81 K HN 0.152 nan 8.250 nan 0.000 0.444 82 D N 0.509 120.904 120.400 -0.008 0.000 2.219 82 D HA -0.100 4.540 4.640 0.000 0.000 0.205 82 D C 1.727 178.004 176.300 -0.038 0.000 0.970 82 D CA 0.906 54.894 54.000 -0.021 0.000 0.851 82 D CB 0.120 40.906 40.800 -0.023 0.000 0.943 82 D HN 0.007 nan 8.370 nan 0.000 0.488 83 K N 0.298 120.681 120.400 -0.028 0.000 2.062 83 K HA -0.039 4.281 4.320 0.000 0.000 0.205 83 K C 2.243 178.825 176.600 -0.030 0.000 1.051 83 K CA 0.255 56.519 56.287 -0.039 0.000 0.941 83 K CB -0.946 31.544 32.500 -0.017 0.000 0.719 83 K HN 0.207 nan 8.250 nan 0.000 0.440 84 C N 1.086 120.388 119.300 0.003 0.000 2.432 84 C HA -0.049 4.411 4.460 0.000 0.000 0.277 84 C C 2.815 177.791 174.990 -0.023 0.000 1.249 84 C CA 1.300 60.322 59.018 0.007 0.000 1.725 84 C CB -0.915 26.843 27.740 0.031 0.000 2.028 84 C HN 0.531 nan 8.230 nan 0.000 0.477 85 A N 0.232 123.032 122.820 -0.034 0.000 1.933 85 A HA -0.178 4.142 4.320 0.000 0.000 0.218 85 A C 2.382 179.909 177.584 -0.095 0.000 1.175 85 A CA 1.732 53.735 52.037 -0.056 0.000 0.628 85 A CB -0.778 18.199 19.000 -0.039 0.000 0.814 85 A HN 0.745 nan 8.150 nan 0.000 0.444 86 R N -0.209 120.196 120.500 -0.157 0.000 2.070 86 R HA -0.189 4.151 4.340 0.000 0.000 0.233 86 R C 1.527 177.511 176.300 -0.527 0.000 1.137 86 R CA 2.057 57.941 56.100 -0.360 0.000 0.945 86 R CB -0.500 29.565 30.300 -0.391 0.000 0.845 86 R HN 0.428 nan 8.270 nan 0.000 0.430 87 D N 0.574 120.811 120.400 -0.271 0.000 2.116 87 D HA -0.182 4.458 4.640 0.000 0.000 0.193 87 D C 1.916 178.371 176.300 0.259 0.000 0.998 87 D CA 1.526 55.537 54.000 0.019 0.000 0.836 87 D CB -0.243 40.771 40.800 0.357 0.000 0.951 87 D HN 0.355 nan 8.370 nan 0.000 0.449 88 I N 0.457 121.145 120.570 0.197 0.000 2.394 88 I HA -0.126 4.044 4.170 0.000 0.000 0.251 88 I C 2.426 178.651 176.117 0.181 0.000 1.136 88 I CA 1.088 62.520 61.300 0.219 0.000 1.425 88 I CB -0.475 37.561 38.000 0.060 0.000 1.079 88 I HN 0.020 nan 8.210 nan 0.000 0.425 89 G N 0.233 109.072 108.800 0.064 0.000 2.422 89 G HA2 -0.234 3.726 3.960 0.000 0.000 0.218 89 G HA3 -0.234 3.726 3.960 0.000 0.000 0.218 89 G C 1.455 176.464 174.900 0.182 0.000 1.140 89 G CA 0.402 45.543 45.100 0.068 0.000 0.775 89 G HN 0.207 nan 8.290 nan 0.000 0.545 90 Y N -0.036 120.296 120.300 0.054 0.000 2.163 90 Y HA -0.024 4.526 4.550 0.000 0.000 0.288 90 Y C 2.592 178.467 175.900 -0.042 0.000 1.136 90 Y CA 0.111 58.195 58.100 -0.028 0.000 1.147 90 Y CB -1.180 37.243 38.460 -0.062 0.000 0.987 90 Y HN 0.266 nan 8.280 nan 0.000 0.509 91 Y N -0.785 119.629 120.300 0.190 0.000 2.165 91 Y HA -0.239 4.311 4.550 0.000 0.000 0.286 91 Y C 2.483 178.432 175.900 0.082 0.000 1.155 91 Y CA 1.382 59.557 58.100 0.125 0.000 1.164 91 Y CB -0.766 37.779 38.460 0.142 0.000 0.978 91 Y HN 0.083 nan 8.280 nan 0.000 0.513 92 L N 0.448 121.809 121.223 0.229 0.000 2.046 92 L HA -0.173 4.167 4.340 0.000 0.000 0.208 92 L C 2.472 179.344 176.870 0.004 0.000 1.077 92 L CA 1.734 56.650 54.840 0.126 0.000 0.747 92 L CB -0.650 41.476 42.059 0.110 0.000 0.896 92 L HN 0.088 nan 8.230 nan 0.000 0.432 93 R N -1.336 119.124 120.500 -0.066 0.000 2.081 93 R HA -0.164 4.176 4.340 0.000 0.000 0.235 93 R C 2.131 178.104 176.300 -0.544 0.000 1.131 93 R CA 1.730 57.637 56.100 -0.322 0.000 0.960 93 R CB -0.136 29.971 30.300 -0.322 0.000 0.856 93 R HN 0.293 nan 8.270 nan 0.000 0.436 94 M N -0.010 119.425 119.600 -0.276 0.000 2.117 94 M HA -0.131 4.349 4.480 0.000 0.000 0.262 94 M C 2.268 178.528 176.300 -0.066 0.000 1.065 94 M CA 1.223 56.451 55.300 -0.121 0.000 1.114 94 M CB -0.679 31.911 32.600 -0.016 0.000 1.361 94 M HN 0.083 nan 8.290 nan 0.000 0.408 95 V N 0.746 120.644 119.914 -0.026 0.000 2.332 95 V HA -0.270 3.850 4.120 0.000 0.000 0.248 95 V C 2.658 178.737 176.094 -0.026 0.000 1.055 95 V CA 2.291 64.599 62.300 0.013 0.000 1.038 95 V CB -1.479 30.421 31.823 0.129 0.000 0.651 95 V HN 0.629 nan 8.190 nan 0.000 0.450 96 T N -2.484 112.041 114.554 -0.049 0.000 2.777 96 T HA -0.232 4.118 4.350 0.000 0.000 0.266 96 T C 1.897 176.642 174.700 0.076 0.000 1.040 96 T CA 1.523 63.619 62.100 -0.006 0.000 1.141 96 T CB -0.555 68.289 68.868 -0.039 0.000 0.868 96 T HN 0.364 nan 8.240 nan 0.000 0.444 97 Y N 1.356 121.633 120.300 -0.039 0.000 2.165 97 Y HA -0.049 4.501 4.550 0.000 0.000 0.286 97 Y C 3.222 179.043 175.900 -0.131 0.000 1.155 97 Y CA -0.478 57.593 58.100 -0.049 0.000 1.164 97 Y CB -1.457 36.999 38.460 -0.006 0.000 0.978 97 Y HN 0.358 nan 8.280 nan 0.000 0.513 98 C N -0.393 118.844 119.300 -0.105 0.000 2.429 98 C HA -0.147 4.313 4.460 0.000 0.000 0.277 98 C C 2.914 177.686 174.990 -0.362 0.000 1.262 98 C CA 0.566 59.299 59.018 -0.474 0.000 1.733 98 C CB -1.468 25.559 27.740 -1.188 0.000 2.010 98 C HN 0.472 nan 8.230 nan 0.000 0.483 99 L N 0.312 121.446 121.223 -0.148 0.000 2.083 99 L HA -0.138 4.202 4.340 0.000 0.000 0.209 99 L C 2.398 179.311 176.870 0.070 0.000 1.083 99 L CA 1.478 56.377 54.840 0.098 0.000 0.752 99 L CB -0.473 41.662 42.059 0.126 0.000 0.899 99 L HN 0.366 nan 8.230 nan 0.000 0.433 100 I N -0.313 120.288 120.570 0.052 0.000 2.252 100 I HA -0.223 3.947 4.170 0.000 0.000 0.245 100 I C 2.583 178.720 176.117 0.034 0.000 1.102 100 I CA 1.194 62.529 61.300 0.060 0.000 1.385 100 I CB -0.328 37.722 38.000 0.084 0.000 1.064 100 I HN 0.176 nan 8.210 nan 0.000 0.414 101 A N 0.054 122.873 122.820 -0.002 0.000 2.132 101 A HA 0.270 4.590 4.320 0.000 0.000 0.213 101 A C 1.847 179.418 177.584 -0.023 0.000 1.154 101 A CA 0.842 52.864 52.037 -0.026 0.000 0.753 101 A CB -0.431 18.532 19.000 -0.062 0.000 0.826 101 A HN 0.548 nan 8.150 nan 0.000 0.469 102 G N -2.223 106.581 108.800 0.006 0.000 2.147 102 G HA2 0.232 4.192 3.960 0.000 0.000 0.244 102 G HA3 0.232 4.192 3.960 0.000 0.000 0.244 102 G C 0.543 175.488 174.900 0.074 0.000 1.005 102 G CA 0.345 45.481 45.100 0.060 0.000 0.713 102 G HN 1.841 nan 8.290 nan 0.000 0.515 103 G N -2.370 106.434 108.800 0.008 0.000 2.601 103 G HA2 0.684 4.644 3.960 0.000 0.000 0.291 103 G HA3 0.684 4.644 3.960 0.000 0.000 0.291 103 G C 0.612 175.406 174.900 -0.177 0.000 1.456 103 G CA 0.801 45.899 45.100 -0.003 0.000 0.804 103 G HN 1.278 nan 8.290 nan 0.000 0.499 104 T N -1.801 112.661 114.554 -0.154 0.000 3.113 104 T HA 0.113 4.463 4.350 0.000 0.000 0.263 104 T C 2.395 176.975 174.700 -0.201 0.000 1.143 104 T CA 1.751 63.679 62.100 -0.286 0.000 1.090 104 T CB -0.235 68.260 68.868 -0.621 0.000 0.922 104 T HN 1.220 nan 8.240 nan 0.000 0.521 105 G N 2.974 111.671 108.800 -0.172 0.000 2.649 105 G HA2 -0.231 3.729 3.960 0.000 0.000 0.220 105 G HA3 -0.231 3.729 3.960 0.000 0.000 0.220 105 G C -0.515 174.250 174.900 -0.224 0.000 1.189 105 G CA 1.138 46.137 45.100 -0.167 0.000 0.777 105 G HN 0.473 nan 8.290 nan 0.000 0.602 106 P HA -0.125 nan 4.420 nan 0.000 0.216 106 P C 2.083 179.277 177.300 -0.177 0.000 1.153 106 P CA 1.463 64.418 63.100 -0.241 0.000 0.858 106 P CB -0.151 31.562 31.700 0.022 0.000 0.789 107 M N -0.900 118.667 119.600 -0.056 0.000 2.175 107 M HA -0.145 4.335 4.480 0.000 0.000 0.264 107 M C 1.268 177.565 176.300 -0.006 0.000 1.063 107 M CA 1.840 57.148 55.300 0.013 0.000 1.119 107 M CB -0.392 32.248 32.600 0.067 0.000 1.377 107 M HN -0.186 nan 8.290 nan 0.000 0.415 108 D N 0.309 120.701 120.400 -0.013 0.000 2.097 108 D HA -0.221 4.419 4.640 0.000 0.000 0.195 108 D C 1.777 178.020 176.300 -0.094 0.000 0.989 108 D CA 1.663 55.667 54.000 0.008 0.000 0.827 108 D CB -0.265 40.543 40.800 0.013 0.000 0.966 108 D HN 0.568 nan 8.370 nan 0.000 0.456 109 E N -0.812 119.240 120.200 -0.247 0.000 2.107 109 E HA -0.150 4.200 4.350 0.000 0.000 0.191 109 E C 1.401 177.848 176.600 -0.255 0.000 0.982 109 E CA 0.825 57.020 56.400 -0.342 0.000 0.809 109 E CB 0.058 29.398 29.700 -0.602 0.000 0.756 109 E HN 0.279 nan 8.360 nan 0.000 0.459 110 Y N -0.815 119.454 120.300 -0.052 0.000 2.497 110 Y HA 0.239 4.789 4.550 -0.000 0.000 0.265 110 Y C 1.655 177.483 175.900 -0.120 0.000 1.111 110 Y CA 0.163 58.213 58.100 -0.082 0.000 1.288 110 Y CB 0.266 38.681 38.460 -0.075 0.000 1.082 110 Y HN 0.103 nan 8.280 nan 0.000 0.536 111 L N -2.144 119.082 121.223 0.005 0.000 2.688 111 L HA 0.126 4.466 4.340 0.000 0.000 0.216 111 L C 1.671 178.488 176.870 -0.088 0.000 1.036 111 L CA 0.294 55.076 54.840 -0.097 0.000 0.906 111 L CB -0.012 41.915 42.059 -0.220 0.000 1.501 111 L HN -0.150 nan 8.230 nan 0.000 0.489 112 I N 1.947 122.490 120.570 -0.046 0.000 2.113 112 I HA -0.125 4.045 4.170 0.000 0.000 0.238 112 I C 1.574 177.677 176.117 -0.024 0.000 1.070 112 I CA 1.153 62.438 61.300 -0.025 0.000 1.332 112 I CB -1.514 36.499 38.000 0.022 0.000 1.044 112 I HN 0.259 nan 8.210 nan 0.000 0.402 113 A N 0.766 123.575 122.820 -0.018 0.000 2.526 113 A HA 0.341 4.661 4.320 0.000 0.000 0.267 113 A C 1.437 179.014 177.584 -0.013 0.000 1.095 113 A CA 0.884 52.912 52.037 -0.015 0.000 0.775 113 A CB -0.805 18.184 19.000 -0.019 0.000 1.036 113 A HN 0.880 nan 8.150 nan 0.000 0.510 114 G N 2.064 110.859 108.800 -0.009 0.000 2.195 114 G HA2 -0.266 3.694 3.960 0.000 0.000 0.246 114 G HA3 -0.266 3.694 3.960 0.000 0.000 0.246 114 G C 0.884 175.784 174.900 0.001 0.000 0.984 114 G CA 0.559 45.659 45.100 0.000 0.000 0.633 114 G HN 1.165 nan 8.290 nan 0.000 0.525 115 I N 1.761 122.322 120.570 -0.015 0.000 2.264 115 I HA -0.040 4.130 4.170 0.000 0.000 0.248 115 I C 2.174 178.286 176.117 -0.009 0.000 1.111 115 I CA 2.519 63.806 61.300 -0.022 0.000 1.382 115 I CB -0.129 37.847 38.000 -0.041 0.000 1.060 115 I HN 0.299 nan 8.210 nan 0.000 0.418 116 D N 0.199 120.592 120.400 -0.011 0.000 2.117 116 D HA -0.202 4.438 4.640 0.000 0.000 0.197 116 D C 2.038 178.340 176.300 0.003 0.000 0.987 116 D CA 1.268 55.261 54.000 -0.011 0.000 0.829 116 D CB -0.176 40.614 40.800 -0.016 0.000 0.961 116 D HN 0.374 nan 8.370 nan 0.000 0.460 117 E N 0.762 120.969 120.200 0.012 0.000 2.058 117 E HA -0.106 4.244 4.350 0.000 0.000 0.194 117 E C 2.323 178.959 176.600 0.058 0.000 0.997 117 E CA 0.403 56.816 56.400 0.022 0.000 0.801 117 E CB -0.315 29.399 29.700 0.024 0.000 0.746 117 E HN 0.335 nan 8.360 nan 0.000 0.450 118 I N 0.860 121.488 120.570 0.097 0.000 2.127 118 I HA -0.340 3.830 4.170 0.000 0.000 0.241 118 I C 1.791 178.042 176.117 0.223 0.000 1.075 118 I CA 1.445 62.869 61.300 0.208 0.000 1.334 118 I CB -0.392 37.691 38.000 0.139 0.000 1.040 118 I HN 0.176 nan 8.210 nan 0.000 0.405 119 N N -0.023 118.738 118.700 0.101 0.000 2.289 119 N HA -0.193 4.547 4.740 0.000 0.000 0.184 119 N C 1.989 177.517 175.510 0.030 0.000 1.016 119 N CA 0.579 53.667 53.050 0.064 0.000 0.872 119 N CB -0.067 38.418 38.487 -0.003 0.000 0.973 119 N HN 0.308 nan 8.380 nan 0.000 0.433 120 R N 0.789 121.298 120.500 0.016 0.000 2.055 120 R HA -0.025 4.315 4.340 0.000 0.000 0.226 120 R C 1.835 178.114 176.300 -0.034 0.000 1.135 120 R CA 1.382 57.470 56.100 -0.019 0.000 0.959 120 R CB -0.198 30.088 30.300 -0.024 0.000 0.854 120 R HN 0.067 nan 8.270 nan 0.000 0.431 121 T N 0.364 114.890 114.554 -0.047 0.000 2.746 121 T HA -0.117 4.233 4.350 0.000 0.000 0.267 121 T C 1.010 175.516 174.700 -0.323 0.000 1.039 121 T CA 1.420 63.399 62.100 -0.202 0.000 1.142 121 T CB -0.171 68.527 68.868 -0.283 0.000 0.866 121 T HN 0.180 nan 8.240 nan 0.000 0.444 122 F N 0.899 120.850 119.950 0.001 0.000 2.693 122 F HA 0.309 4.836 4.527 -0.000 0.000 0.303 122 F C 0.867 176.661 175.800 -0.010 0.000 1.097 122 F CA -0.398 57.608 58.000 0.010 0.000 1.330 122 F CB -0.418 38.601 39.000 0.033 0.000 1.067 122 F HN 0.084 nan 8.300 nan 0.000 0.565 123 E N 1.167 121.408 120.200 0.068 0.000 2.297 123 E HA -0.221 4.129 4.350 0.000 0.000 0.228 123 E C -0.663 175.888 176.600 -0.083 0.000 1.213 123 E CA 0.008 56.401 56.400 -0.013 0.000 0.712 123 E CB -1.384 28.316 29.700 0.000 0.000 1.202 123 E HN 0.379 nan 8.360 nan 0.000 0.376 124 L N 0.258 121.438 121.223 -0.071 0.000 2.325 124 L HA 0.382 4.722 4.340 0.000 0.000 0.279 124 L C 0.633 177.173 176.870 -0.550 0.000 1.054 124 L CA -0.554 54.172 54.840 -0.191 0.000 0.804 124 L CB 1.772 43.939 42.059 0.180 0.000 1.200 124 L HN -0.016 nan 8.230 nan 0.000 0.436 125 S N 2.653 117.471 115.700 -1.469 0.000 2.438 125 S HA 0.334 4.804 4.470 0.000 0.000 0.293 125 S C -1.697 172.496 174.600 -0.679 0.000 1.141 125 S CA -1.493 55.964 58.200 -1.239 0.000 1.080 125 S CB 1.296 63.383 63.200 -1.854 0.000 0.978 125 S HN 0.349 nan 8.310 nan 0.000 0.479 126 P HA -0.084 nan 4.420 nan 0.000 0.217 126 P C 1.327 178.628 177.300 0.001 0.000 1.148 126 P CA 1.055 64.151 63.100 -0.006 0.000 0.828 126 P CB 0.104 31.778 31.700 -0.044 0.000 0.783 127 S N -1.909 113.700 115.700 -0.152 0.000 2.400 127 S HA -0.164 4.306 4.470 0.000 0.000 0.232 127 S C 1.479 176.131 174.600 0.085 0.000 1.025 127 S CA 0.921 59.111 58.200 -0.016 0.000 0.993 127 S CB -0.897 62.292 63.200 -0.018 0.000 0.808 127 S HN 0.237 nan 8.310 nan 0.000 0.478 128 W N 0.952 122.059 121.300 -0.323 0.000 2.355 128 W HA -0.020 4.641 4.660 0.000 0.000 0.309 128 W C 1.970 178.319 176.519 -0.282 0.000 1.206 128 W CA 0.196 57.297 57.345 -0.408 0.000 1.284 128 W CB -1.634 27.444 29.460 -0.637 0.000 1.145 128 W HN 0.405 nan 8.180 nan 0.000 0.502 129 Y N -0.129 120.228 120.300 0.095 0.000 2.242 129 Y HA -0.120 4.430 4.550 0.000 0.000 0.291 129 Y C 2.511 178.343 175.900 -0.114 0.000 1.137 129 Y CA 1.145 59.179 58.100 -0.111 0.000 1.181 129 Y CB -1.213 37.084 38.460 -0.272 0.000 0.989 129 Y HN -0.178 nan 8.280 nan 0.000 0.527 130 I N -0.023 120.619 120.570 0.120 0.000 2.264 130 I HA -0.293 3.877 4.170 0.000 0.000 0.248 130 I C 2.410 178.589 176.117 0.104 0.000 1.111 130 I CA 1.714 63.069 61.300 0.091 0.000 1.382 130 I CB -0.189 37.876 38.000 0.108 0.000 1.060 130 I HN 0.202 nan 8.210 nan 0.000 0.418 131 E N 1.342 121.635 120.200 0.156 0.000 2.107 131 E HA -0.151 4.199 4.350 0.000 0.000 0.191 131 E C 2.090 178.739 176.600 0.082 0.000 0.982 131 E CA 1.511 57.992 56.400 0.136 0.000 0.809 131 E CB -0.131 29.695 29.700 0.209 0.000 0.756 131 E HN 0.396 nan 8.360 nan 0.000 0.459 132 A N 0.566 123.406 122.820 0.033 0.000 1.902 132 A HA -0.124 4.196 4.320 0.000 0.000 0.217 132 A C 2.298 179.929 177.584 0.078 0.000 1.181 132 A CA 1.488 53.527 52.037 0.002 0.000 0.623 132 A CB -0.778 18.183 19.000 -0.066 0.000 0.818 132 A HN 0.341 nan 8.150 nan 0.000 0.443 133 L N -0.778 120.471 121.223 0.043 0.000 2.083 133 L HA -0.186 4.154 4.340 0.000 0.000 0.209 133 L C 2.520 179.444 176.870 0.089 0.000 1.083 133 L CA 1.583 56.464 54.840 0.069 0.000 0.752 133 L CB -0.406 41.675 42.059 0.037 0.000 0.899 133 L HN 0.341 nan 8.230 nan 0.000 0.433 134 K N -0.882 119.567 120.400 0.081 0.000 2.148 134 K HA -0.214 4.106 4.320 0.000 0.000 0.204 134 K C 2.104 178.730 176.600 0.043 0.000 1.050 134 K CA 1.444 57.765 56.287 0.056 0.000 0.942 134 K CB -0.253 32.280 32.500 0.054 0.000 0.724 134 K HN 0.203 nan 8.250 nan 0.000 0.446 135 Y N 1.793 122.078 120.300 -0.025 0.000 2.133 135 Y HA -0.185 4.365 4.550 -0.000 0.000 0.287 135 Y C 1.879 177.755 175.900 -0.040 0.000 1.134 135 Y CA 1.319 59.395 58.100 -0.040 0.000 1.133 135 Y CB -0.187 38.245 38.460 -0.047 0.000 0.987 135 Y HN -0.095 nan 8.280 nan 0.000 0.502 136 I N 0.413 121.067 120.570 0.139 0.000 2.151 136 I HA -0.386 3.784 4.170 0.000 0.000 0.243 136 I C 2.392 178.459 176.117 -0.084 0.000 1.080 136 I CA 1.838 63.187 61.300 0.080 0.000 1.339 136 I CB -0.481 37.631 38.000 0.187 0.000 1.039 136 I HN 0.234 nan 8.210 nan 0.000 0.409 137 K N 0.758 121.116 120.400 -0.070 0.000 2.044 137 K HA -0.192 4.128 4.320 0.000 0.000 0.210 137 K C 2.105 178.404 176.600 -0.503 0.000 1.049 137 K CA 1.799 57.972 56.287 -0.189 0.000 0.927 137 K CB -0.290 32.178 32.500 -0.052 0.000 0.713 137 K HN 0.347 nan 8.250 nan 0.000 0.443 138 A N 0.825 123.425 122.820 -0.366 0.000 2.167 138 A HA -0.034 4.286 4.320 0.000 0.000 0.214 138 A C 1.257 178.577 177.584 -0.439 0.000 1.151 138 A CA 0.953 52.770 52.037 -0.367 0.000 0.735 138 A CB -0.017 18.823 19.000 -0.266 0.000 0.802 138 A HN 0.271 nan 8.150 nan 0.000 0.467 139 N N -1.026 117.354 118.700 -0.533 0.000 2.159 139 N HA 0.015 4.755 4.740 0.000 0.000 0.217 139 N C 0.924 176.318 175.510 -0.193 0.000 1.223 139 N CA 0.355 53.149 53.050 -0.426 0.000 0.896 139 N CB -0.013 38.042 38.487 -0.719 0.000 1.064 139 N HN 0.891 nan 8.380 nan 0.000 0.518 140 H N -0.137 118.877 119.070 -0.094 0.000 2.524 140 H HA 0.084 4.640 4.556 0.000 0.000 0.282 140 H C 1.264 176.580 175.328 -0.019 0.000 1.016 140 H CA 0.902 56.934 56.048 -0.027 0.000 1.270 140 H CB 0.061 29.825 29.762 0.003 0.000 1.394 140 H HN 0.091 nan 8.280 nan 0.000 0.568 141 G N 1.406 110.343 108.800 0.228 0.000 2.168 141 G HA2 -0.307 3.653 3.960 0.000 0.000 0.257 141 G HA3 -0.307 3.653 3.960 0.000 0.000 0.257 141 G C 0.155 175.180 174.900 0.207 0.000 0.997 141 G CA 0.542 45.742 45.100 0.168 0.000 0.708 141 G HN 0.371 nan 8.290 nan 0.000 0.520 142 L N 0.533 121.972 121.223 0.360 0.000 2.439 142 L HA 0.630 4.970 4.340 0.000 0.000 0.261 142 L C 1.101 178.027 176.870 0.093 0.000 1.153 142 L CA 0.117 54.997 54.840 0.066 0.000 0.808 142 L CB 1.296 43.206 42.059 -0.250 0.000 1.126 142 L HN 0.449 nan 8.230 nan 0.000 0.460 157 D N 0.430 120.830 120.400 -0.000 0.000 2.218 157 D HA 0.008 4.648 4.640 0.000 0.000 0.204 157 D C 2.556 178.848 176.300 -0.013 0.000 0.976 157 D CA 1.470 55.466 54.000 -0.006 0.000 0.853 157 D CB -0.260 40.541 40.800 0.000 0.000 0.939 157 D HN 0.485 nan 8.370 nan 0.000 0.481 158 A N 1.041 123.853 122.820 -0.014 0.000 1.902 158 A HA -0.027 4.293 4.320 0.000 0.000 0.217 158 A C 2.325 179.866 177.584 -0.071 0.000 1.181 158 A CA 2.016 54.035 52.037 -0.030 0.000 0.623 158 A CB -0.578 18.402 19.000 -0.033 0.000 0.818 158 A HN 0.244 nan 8.150 nan 0.000 0.443 159 A N -0.955 121.830 122.820 -0.058 0.000 1.873 159 A HA -0.034 4.286 4.320 0.000 0.000 0.215 159 A C 2.316 179.900 177.584 -0.001 0.000 1.186 159 A CA 2.198 54.209 52.037 -0.043 0.000 0.616 159 A CB -1.271 17.776 19.000 0.079 0.000 0.823 159 A HN 0.425 nan 8.150 nan 0.000 0.442 160 T N -0.359 114.190 114.554 -0.008 0.000 2.652 160 T HA -0.181 4.169 4.350 0.000 0.000 0.267 160 T C 1.878 176.528 174.700 -0.082 0.000 1.039 160 T CA 1.565 63.649 62.100 -0.026 0.000 1.153 160 T CB -0.291 68.560 68.868 -0.028 0.000 0.863 160 T HN 0.631 nan 8.240 nan 0.000 0.428 161 E N 0.773 120.911 120.200 -0.104 0.000 2.031 161 E HA -0.152 4.198 4.350 0.000 0.000 0.193 161 E C 2.525 178.965 176.600 -0.267 0.000 0.994 161 E CA 1.043 57.312 56.400 -0.217 0.000 0.800 161 E CB -0.232 29.413 29.700 -0.092 0.000 0.752 161 E HN 0.452 nan 8.360 nan 0.000 0.447 162 A N 1.524 124.312 122.820 -0.054 0.000 1.892 162 A HA -0.247 4.073 4.320 0.000 0.000 0.218 162 A C 1.909 179.540 177.584 0.078 0.000 1.188 162 A CA 1.877 53.951 52.037 0.063 0.000 0.631 162 A CB -0.701 18.256 19.000 -0.071 0.000 0.822 162 A HN 0.267 nan 8.150 nan 0.000 0.447 163 N N 0.258 118.991 118.700 0.055 0.000 2.309 163 N HA -0.128 4.612 4.740 0.000 0.000 0.182 163 N C 2.047 177.572 175.510 0.025 0.000 1.018 163 N CA 1.628 54.735 53.050 0.095 0.000 0.876 163 N CB -0.435 38.112 38.487 0.100 0.000 0.972 163 N HN 0.688 nan 8.380 nan 0.000 0.434 164 S N -0.102 115.528 115.700 -0.117 0.000 2.382 164 S HA -0.119 4.351 4.470 0.000 0.000 0.228 164 S C 1.815 176.365 174.600 -0.084 0.000 1.027 164 S CA 0.692 58.790 58.200 -0.170 0.000 0.991 164 S CB -0.540 62.442 63.200 -0.363 0.000 0.823 164 S HN 0.253 nan 8.310 nan 0.000 0.469 165 Y N 1.776 122.140 120.300 0.107 0.000 2.263 165 Y HA 0.274 4.824 4.550 -0.000 0.000 0.292 165 Y C 2.298 178.326 175.900 0.214 0.000 1.130 165 Y CA 0.046 58.235 58.100 0.149 0.000 1.179 165 Y CB -0.778 37.742 38.460 0.100 0.000 0.998 165 Y HN 0.207 nan 8.280 nan 0.000 0.532 166 L N -0.353 121.054 121.223 0.307 0.000 2.046 166 L HA -0.217 4.123 4.340 0.000 0.000 0.208 166 L C 1.927 178.919 176.870 0.203 0.000 1.077 166 L CA 1.460 56.449 54.840 0.248 0.000 0.747 166 L CB -0.440 41.739 42.059 0.200 0.000 0.896 166 L HN 0.150 nan 8.230 nan 0.000 0.432 167 D N -1.142 119.360 120.400 0.171 0.000 2.219 167 D HA -0.207 4.433 4.640 0.000 0.000 0.205 167 D C 1.893 178.293 176.300 0.166 0.000 0.970 167 D CA 1.030 55.109 54.000 0.133 0.000 0.851 167 D CB -0.015 40.843 40.800 0.096 0.000 0.943 167 D HN 0.316 nan 8.370 nan 0.000 0.488 168 Y N 1.913 122.277 120.300 0.106 0.000 2.145 168 Y HA -0.172 4.378 4.550 -0.000 0.000 0.286 168 Y C 2.286 178.262 175.900 0.126 0.000 1.145 168 Y CA 1.636 59.804 58.100 0.115 0.000 1.148 168 Y CB -0.365 38.194 38.460 0.164 0.000 0.981 168 Y HN -0.062 nan 8.280 nan 0.000 0.507 169 A N 0.398 123.332 122.820 0.190 0.000 1.902 169 A HA -0.170 4.150 4.320 0.000 0.000 0.217 169 A C 2.331 179.949 177.584 0.056 0.000 1.181 169 A CA 1.959 54.081 52.037 0.142 0.000 0.623 169 A CB -1.151 18.049 19.000 0.334 0.000 0.818 169 A HN 0.573 nan 8.150 nan 0.000 0.443 170 I N 0.031 120.640 120.570 0.065 0.000 2.226 170 I HA -0.264 3.906 4.170 0.000 0.000 0.245 170 I C 2.135 178.252 176.117 -0.001 0.000 1.100 170 I CA 1.147 62.470 61.300 0.037 0.000 1.374 170 I CB -0.411 37.621 38.000 0.054 0.000 1.057 170 I HN 0.347 nan 8.210 nan 0.000 0.413 171 N N 0.959 119.642 118.700 -0.028 0.000 2.223 171 N HA -0.111 4.629 4.740 0.000 0.000 0.185 171 N C 1.804 177.251 175.510 -0.105 0.000 1.016 171 N CA 1.488 54.504 53.050 -0.057 0.000 0.863 171 N CB -0.109 38.346 38.487 -0.054 0.000 0.983 171 N HN 0.343 nan 8.380 nan 0.000 0.429 172 A N 0.342 123.057 122.820 -0.176 0.000 2.119 172 A HA 0.066 4.386 4.320 0.000 0.000 0.217 172 A C 1.941 179.480 177.584 -0.075 0.000 1.153 172 A CA 0.530 52.465 52.037 -0.170 0.000 0.692 172 A CB -0.197 18.650 19.000 -0.255 0.000 0.799 172 A HN 0.197 nan 8.150 nan 0.000 0.458 173 L N 0.226 121.426 121.223 -0.038 0.000 2.628 173 L HA 0.158 4.498 4.340 0.000 0.000 0.229 173 L C 0.569 177.432 176.870 -0.012 0.000 1.137 173 L CA 0.260 55.093 54.840 -0.012 0.000 0.909 173 L CB -0.057 42.012 42.059 0.017 0.000 1.137 173 L HN 0.487 nan 8.230 nan 0.000 0.470 174 S N 0.000 115.689 115.700 -0.018 0.000 2.498 174 S HA 0.000 4.470 4.470 0.000 0.000 0.327 174 S CA 0.000 58.194 58.200 -0.009 0.000 1.107 174 S CB 0.000 63.204 63.200 0.006 0.000 0.593 174 S HN 0.000 nan 8.310 nan 0.000 0.517