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_W 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 0.000 176.247 176.300 -0.088 0.000 1.140 1 M CA 0.000 55.237 55.300 -0.104 0.000 0.988 1 M CB 0.000 32.533 32.600 -0.112 0.000 1.302 2 K N 3.163 123.507 120.400 -0.092 0.000 2.127 2 K HA 0.586 4.906 4.320 -0.000 0.000 0.261 2 K C -1.120 175.429 176.600 -0.085 0.000 1.129 2 K CA 0.456 56.694 56.287 -0.081 0.000 0.993 2 K CB -0.155 32.296 32.500 -0.083 0.000 1.410 2 K HN 0.689 nan 8.250 nan 0.000 0.380 3 T N 0.628 115.135 114.554 -0.078 0.000 2.900 3 T HA 0.414 4.764 4.350 -0.000 0.000 0.303 3 T C -2.201 172.451 174.700 -0.080 0.000 1.142 3 T CA -1.965 60.088 62.100 -0.078 0.000 1.007 3 T CB 1.680 70.497 68.868 -0.085 0.000 1.156 3 T HN 0.015 nan 8.240 nan 0.000 0.490 4 P HA -0.085 nan 4.420 nan 0.000 0.213 4 P C 1.833 179.064 177.300 -0.115 0.000 1.176 4 P CA 1.125 64.161 63.100 -0.106 0.000 0.919 4 P CB -0.057 31.558 31.700 -0.142 0.000 0.791 5 L N -1.542 119.596 121.223 -0.143 0.000 2.013 5 L HA -0.209 4.131 4.340 -0.000 0.000 0.212 5 L C 2.383 179.206 176.870 -0.079 0.000 1.073 5 L CA 2.125 56.893 54.840 -0.119 0.000 0.753 5 L CB -1.741 40.248 42.059 -0.117 0.000 0.890 5 L HN 0.082 nan 8.230 nan 0.000 0.432 6 T N -0.949 113.561 114.554 -0.074 0.000 2.777 6 T HA -0.158 4.192 4.350 -0.000 0.000 0.266 6 T C 1.764 176.429 174.700 -0.058 0.000 1.040 6 T CA 1.168 63.231 62.100 -0.062 0.000 1.141 6 T CB -0.113 68.716 68.868 -0.064 0.000 0.868 6 T HN 0.367 nan 8.240 nan 0.000 0.444 7 E N 0.660 120.824 120.200 -0.060 0.000 2.274 7 E HA 0.037 4.387 4.350 -0.000 0.000 0.194 7 E C 2.448 179.019 176.600 -0.047 0.000 0.996 7 E CA 0.599 56.968 56.400 -0.051 0.000 0.840 7 E CB -0.081 29.590 29.700 -0.049 0.000 0.772 7 E HN 0.460 nan 8.360 nan 0.000 0.491 8 A N 0.898 123.686 122.820 -0.054 0.000 1.873 8 A HA -0.116 4.204 4.320 -0.000 0.000 0.215 8 A C 2.467 180.025 177.584 -0.043 0.000 1.186 8 A CA 0.956 52.964 52.037 -0.049 0.000 0.616 8 A CB -0.575 18.389 19.000 -0.061 0.000 0.823 8 A HN 0.097 nan 8.150 nan 0.000 0.442 9 V N 0.181 120.066 119.914 -0.047 0.000 2.343 9 V HA -0.218 3.902 4.120 -0.000 0.000 0.247 9 V C 2.796 178.862 176.094 -0.047 0.000 1.051 9 V CA 2.316 64.588 62.300 -0.047 0.000 1.036 9 V CB -0.840 30.955 31.823 -0.047 0.000 0.654 9 V HN 0.560 nan 8.190 nan 0.000 0.451 10 S N 0.799 116.473 115.700 -0.044 0.000 2.356 10 S HA -0.173 4.297 4.470 -0.000 0.000 0.223 10 S C 1.967 176.546 174.600 -0.035 0.000 1.032 10 S CA 2.024 60.200 58.200 -0.041 0.000 1.005 10 S CB -0.469 62.707 63.200 -0.039 0.000 0.867 10 S HN 0.759 nan 8.310 nan 0.000 0.449 11 I N 0.277 120.828 120.570 -0.032 0.000 2.315 11 I HA -0.051 4.119 4.170 -0.000 0.000 0.248 11 I C 2.386 178.489 176.117 -0.023 0.000 1.117 11 I CA 1.381 62.666 61.300 -0.025 0.000 1.404 11 I CB -0.655 37.333 38.000 -0.021 0.000 1.071 11 I HN 0.208 nan 8.210 nan 0.000 0.419 12 A N 1.013 123.817 122.820 -0.027 0.000 1.930 12 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 12 A C 1.998 179.559 177.584 -0.038 0.000 1.175 12 A CA 2.053 54.075 52.037 -0.025 0.000 0.627 12 A CB -0.787 18.198 19.000 -0.026 0.000 0.815 12 A HN 0.549 nan 8.150 nan 0.000 0.443 13 D N 0.088 120.458 120.400 -0.049 0.000 2.144 13 D HA -0.128 4.512 4.640 -0.000 0.000 0.200 13 D C 2.269 178.544 176.300 -0.042 0.000 0.978 13 D CA 1.753 55.718 54.000 -0.058 0.000 0.833 13 D CB -0.086 40.678 40.800 -0.061 0.000 0.961 13 D HN 0.463 nan 8.370 nan 0.000 0.470 14 S N -0.872 114.809 115.700 -0.032 0.000 2.474 14 S HA -0.131 4.339 4.470 -0.000 0.000 0.235 14 S C 1.645 176.234 174.600 -0.018 0.000 0.997 14 S CA 0.666 58.852 58.200 -0.024 0.000 0.949 14 S CB -0.298 62.890 63.200 -0.021 0.000 0.766 14 S HN 0.358 nan 8.310 nan 0.000 0.517 15 Q N 0.247 120.037 119.800 -0.016 0.000 2.319 15 Q HA 0.348 4.688 4.340 -0.000 0.000 0.209 15 Q C 1.182 177.180 176.000 -0.003 0.000 0.884 15 Q CA 0.189 55.989 55.803 -0.006 0.000 0.938 15 Q CB 0.364 29.101 28.738 -0.000 0.000 1.098 15 Q HN 0.709 nan 8.270 nan 0.000 0.517 16 G N 1.965 110.755 108.800 -0.017 0.000 2.176 16 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.252 16 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.252 16 G C -0.170 174.731 174.900 0.000 0.000 1.024 16 G CA 0.117 45.205 45.100 -0.019 0.000 0.755 16 G HN 0.168 nan 8.290 nan 0.000 0.507 17 R N -1.292 119.210 120.500 0.003 0.000 2.668 17 R HA 0.677 5.017 4.340 -0.000 0.000 0.279 17 R C -0.014 176.315 176.300 0.048 0.000 0.976 17 R CA -0.866 55.272 56.100 0.063 0.000 0.978 17 R CB 0.869 31.206 30.300 0.061 0.000 1.133 17 R HN 0.057 nan 8.270 nan 0.000 0.484 18 F N 1.161 121.104 119.950 -0.011 0.000 2.403 18 F HA 0.197 4.724 4.527 0.000 0.000 0.320 18 F C 0.895 176.686 175.800 -0.016 0.000 1.176 18 F CA -0.198 57.794 58.000 -0.012 0.000 1.206 18 F CB 0.507 39.500 39.000 -0.011 0.000 1.235 18 F HN 0.145 nan 8.300 nan 0.000 0.565 19 L N 1.466 122.787 121.223 0.164 0.000 2.452 19 L HA 0.282 4.622 4.340 -0.000 0.000 0.267 19 L C 0.349 177.271 176.870 0.086 0.000 1.188 19 L CA -0.053 54.835 54.840 0.079 0.000 0.821 19 L CB 0.506 42.589 42.059 0.040 0.000 1.102 19 L HN 0.772 nan 8.230 nan 0.000 0.470 20 S N -1.152 114.572 115.700 0.040 0.000 2.851 20 S HA 0.277 4.747 4.470 -0.000 0.000 0.313 20 S C 0.829 175.431 174.600 0.003 0.000 1.163 20 S CA -0.068 58.148 58.200 0.027 0.000 0.850 20 S CB 1.149 64.366 63.200 0.030 0.000 1.245 20 S HN 0.650 nan 8.310 nan 0.000 0.558 21 S N 0.511 116.216 115.700 0.007 0.000 2.387 21 S HA -0.166 4.304 4.470 -0.000 0.000 0.230 21 S C 1.681 176.281 174.600 0.001 0.000 1.035 21 S CA 2.128 60.333 58.200 0.008 0.000 1.014 21 S CB -1.761 61.459 63.200 0.032 0.000 0.836 21 S HN 0.758 nan 8.310 nan 0.000 0.466 22 T N 2.301 116.858 114.554 0.005 0.000 2.652 22 T HA -0.096 4.254 4.350 -0.000 0.000 0.267 22 T C 1.755 176.443 174.700 -0.020 0.000 1.039 22 T CA 1.984 64.085 62.100 0.003 0.000 1.153 22 T CB -0.554 68.317 68.868 0.005 0.000 0.863 22 T HN 0.594 nan 8.240 nan 0.000 0.428 23 E N 0.660 120.842 120.200 -0.031 0.000 2.106 23 E HA 0.029 4.379 4.350 -0.000 0.000 0.192 23 E C 2.101 178.640 176.600 -0.102 0.000 0.984 23 E CA 0.622 56.990 56.400 -0.053 0.000 0.806 23 E CB -0.343 29.334 29.700 -0.039 0.000 0.750 23 E HN 0.494 nan 8.360 nan 0.000 0.458 24 I N 0.694 121.182 120.570 -0.137 0.000 2.286 24 I HA -0.309 3.861 4.170 -0.000 0.000 0.248 24 I C 2.198 178.055 176.117 -0.432 0.000 1.115 24 I CA 1.208 62.322 61.300 -0.309 0.000 1.392 24 I CB -0.268 37.541 38.000 -0.317 0.000 1.065 24 I HN 0.160 nan 8.210 nan 0.000 0.418 25 Q N 0.103 119.812 119.800 -0.152 0.000 2.124 25 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 25 Q C 2.412 178.437 176.000 0.041 0.000 0.977 25 Q CA 1.336 57.179 55.803 0.068 0.000 0.850 25 Q CB -0.062 28.751 28.738 0.125 0.000 0.901 25 Q HN 0.379 nan 8.270 nan 0.000 0.429 26 V N 0.860 120.751 119.914 -0.038 0.000 2.295 26 V HA -0.309 3.811 4.120 -0.000 0.000 0.246 26 V C 2.259 178.294 176.094 -0.098 0.000 1.049 26 V CA 1.917 64.187 62.300 -0.051 0.000 1.024 26 V CB -0.992 30.789 31.823 -0.069 0.000 0.648 26 V HN 0.419 nan 8.190 nan 0.000 0.447 27 A N -0.482 122.246 122.820 -0.154 0.000 1.933 27 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 27 A C 2.035 179.608 177.584 -0.018 0.000 1.175 27 A CA 1.760 53.665 52.037 -0.220 0.000 0.628 27 A CB -0.677 18.282 19.000 -0.068 0.000 0.814 27 A HN 0.441 nan 8.150 nan 0.000 0.444 28 F N 0.420 120.428 119.950 0.097 0.000 2.095 28 F HA -0.065 4.462 4.527 -0.000 0.000 0.298 28 F C 2.671 178.511 175.800 0.066 0.000 1.104 28 F CA 0.750 58.832 58.000 0.137 0.000 1.232 28 F CB -1.305 37.747 39.000 0.087 0.000 0.987 28 F HN 0.263 nan 8.300 nan 0.000 0.475 29 G N -0.871 108.050 108.800 0.202 0.000 2.418 29 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.217 29 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.217 29 G C 1.810 176.721 174.900 0.018 0.000 1.158 29 G CA 0.964 46.117 45.100 0.089 0.000 0.771 29 G HN 0.177 nan 8.290 nan 0.000 0.545 30 R N 0.360 120.801 120.500 -0.097 0.000 2.070 30 R HA 0.019 4.359 4.340 -0.000 0.000 0.233 30 R C 2.216 178.419 176.300 -0.162 0.000 1.137 30 R CA 1.254 57.224 56.100 -0.216 0.000 0.945 30 R CB -1.121 28.905 30.300 -0.456 0.000 0.845 30 R HN 0.314 nan 8.270 nan 0.000 0.430 31 F N 0.842 120.838 119.950 0.075 0.000 2.171 31 F HA 0.011 4.538 4.527 0.000 0.000 0.300 31 F C 2.527 178.368 175.800 0.068 0.000 1.090 31 F CA 1.452 59.497 58.000 0.075 0.000 1.293 31 F CB -0.618 38.443 39.000 0.101 0.000 1.013 31 F HN 0.096 nan 8.300 nan 0.000 0.486 32 R N 0.442 121.081 120.500 0.232 0.000 2.062 32 R HA -0.202 4.138 4.340 -0.000 0.000 0.231 32 R C 2.245 178.602 176.300 0.095 0.000 1.136 32 R CA 1.693 57.877 56.100 0.139 0.000 0.948 32 R CB -0.483 29.877 30.300 0.100 0.000 0.845 32 R HN 0.225 nan 8.270 nan 0.000 0.430 33 Q N 0.474 120.317 119.800 0.071 0.000 2.135 33 Q HA -0.089 4.251 4.340 -0.000 0.000 0.204 33 Q C 1.788 177.823 176.000 0.059 0.000 0.981 33 Q CA 2.097 57.928 55.803 0.048 0.000 0.856 33 Q CB -0.342 28.412 28.738 0.026 0.000 0.902 33 Q HN 0.444 nan 8.270 nan 0.000 0.425 34 A N 0.432 123.299 122.820 0.077 0.000 1.986 34 A HA -0.283 4.037 4.320 -0.000 0.000 0.220 34 A C 2.025 179.659 177.584 0.084 0.000 1.171 34 A CA 1.832 53.922 52.037 0.089 0.000 0.640 34 A CB -0.614 18.469 19.000 0.139 0.000 0.811 34 A HN 0.429 nan 8.150 nan 0.000 0.451 35 K N -0.597 119.852 120.400 0.082 0.000 2.009 35 K HA -0.146 4.174 4.320 -0.000 0.000 0.210 35 K C 2.206 178.834 176.600 0.047 0.000 1.049 35 K CA 1.432 57.756 56.287 0.062 0.000 0.929 35 K CB -0.303 32.230 32.500 0.055 0.000 0.714 35 K HN 0.433 nan 8.250 nan 0.000 0.440 36 A N 0.226 123.071 122.820 0.041 0.000 1.930 36 A HA 0.009 4.329 4.320 -0.000 0.000 0.215 36 A C 2.295 179.899 177.584 0.034 0.000 1.176 36 A CA 1.581 53.635 52.037 0.029 0.000 0.632 36 A CB -0.907 18.105 19.000 0.020 0.000 0.819 36 A HN 0.520 nan 8.150 nan 0.000 0.445 37 G N 0.097 108.926 108.800 0.049 0.000 2.421 37 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.216 37 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.216 37 G C 1.526 176.463 174.900 0.061 0.000 1.171 37 G CA 1.069 46.208 45.100 0.065 0.000 0.775 37 G HN 0.417 nan 8.290 nan 0.000 0.543 38 L N 0.198 121.456 121.223 0.059 0.000 2.141 38 L HA -0.020 4.320 4.340 -0.000 0.000 0.209 38 L C 2.854 179.751 176.870 0.045 0.000 1.094 38 L CA 0.813 55.687 54.840 0.056 0.000 0.763 38 L CB -0.218 41.876 42.059 0.059 0.000 0.908 38 L HN 0.155 nan 8.230 nan 0.000 0.437 39 E N 0.125 120.347 120.200 0.037 0.000 2.158 39 E HA -0.080 4.270 4.350 -0.000 0.000 0.191 39 E C 2.304 178.916 176.600 0.020 0.000 0.982 39 E CA 1.125 57.541 56.400 0.027 0.000 0.823 39 E CB -0.108 29.606 29.700 0.023 0.000 0.766 39 E HN 0.408 nan 8.360 nan 0.000 0.468 40 A N 1.591 124.421 122.820 0.016 0.000 1.933 40 A HA -0.064 4.256 4.320 -0.000 0.000 0.218 40 A C 2.411 180.001 177.584 0.011 0.000 1.175 40 A CA 1.881 53.916 52.037 -0.003 0.000 0.628 40 A CB -0.515 18.479 19.000 -0.009 0.000 0.814 40 A HN 0.249 nan 8.150 nan 0.000 0.444 41 A N -0.198 122.642 122.820 0.033 0.000 1.902 41 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 41 A C 2.118 179.723 177.584 0.036 0.000 1.181 41 A CA 1.828 53.890 52.037 0.041 0.000 0.623 41 A CB -0.423 18.613 19.000 0.059 0.000 0.818 41 A HN 0.536 nan 8.150 nan 0.000 0.443 42 K N -0.417 120.003 120.400 0.034 0.000 2.026 42 K HA -0.106 4.214 4.320 -0.000 0.000 0.208 42 K C 2.386 179.003 176.600 0.027 0.000 1.048 42 K CA 1.188 57.494 56.287 0.032 0.000 0.929 42 K CB -0.355 32.163 32.500 0.029 0.000 0.713 42 K HN 0.448 nan 8.250 nan 0.000 0.439 43 A N 1.593 124.426 122.820 0.021 0.000 1.865 43 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 43 A C 2.164 179.765 177.584 0.029 0.000 1.191 43 A CA 1.384 53.434 52.037 0.020 0.000 0.623 43 A CB -0.812 18.193 19.000 0.008 0.000 0.826 43 A HN 0.176 nan 8.150 nan 0.000 0.444 44 L N -0.707 120.532 121.223 0.026 0.000 2.042 44 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 44 L C 2.813 179.709 176.870 0.042 0.000 1.076 44 L CA 1.868 56.734 54.840 0.043 0.000 0.749 44 L CB -1.102 40.981 42.059 0.041 0.000 0.893 44 L HN 0.375 nan 8.230 nan 0.000 0.432 45 T N -0.591 113.983 114.554 0.033 0.000 2.746 45 T HA -0.180 4.170 4.350 -0.000 0.000 0.267 45 T C 2.115 176.835 174.700 0.033 0.000 1.039 45 T CA 1.730 63.848 62.100 0.030 0.000 1.142 45 T CB -0.258 68.629 68.868 0.031 0.000 0.866 45 T HN 0.573 nan 8.240 nan 0.000 0.444 46 S N 1.596 117.316 115.700 0.033 0.000 2.402 46 S HA -0.034 4.436 4.470 -0.000 0.000 0.229 46 S C 1.571 176.192 174.600 0.036 0.000 1.021 46 S CA 0.754 58.973 58.200 0.032 0.000 0.974 46 S CB -0.321 62.896 63.200 0.029 0.000 0.800 46 S HN 0.494 nan 8.310 nan 0.000 0.484 47 K N 1.071 121.498 120.400 0.044 0.000 2.437 47 K HA 0.484 4.804 4.320 -0.000 0.000 0.205 47 K C 1.789 178.424 176.600 0.060 0.000 1.026 47 K CA 0.313 56.631 56.287 0.052 0.000 1.153 47 K CB 0.135 32.672 32.500 0.062 0.000 0.863 47 K HN 0.406 nan 8.250 nan 0.000 0.502 48 A N 1.984 124.834 122.820 0.050 0.000 1.873 48 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 48 A C 1.528 179.140 177.584 0.047 0.000 1.193 48 A CA 1.942 54.010 52.037 0.050 0.000 0.629 48 A CB -0.314 18.709 19.000 0.037 0.000 0.826 48 A HN 0.198 nan 8.150 nan 0.000 0.447 49 D N -0.665 119.757 120.400 0.037 0.000 2.104 49 D HA -0.122 4.518 4.640 -0.000 0.000 0.194 49 D C 2.291 178.610 176.300 0.032 0.000 0.994 49 D CA 1.656 55.672 54.000 0.027 0.000 0.830 49 D CB -0.487 40.326 40.800 0.022 0.000 0.959 49 D HN 0.425 nan 8.370 nan 0.000 0.452 50 S N -0.399 115.329 115.700 0.047 0.000 2.368 50 S HA -0.076 4.394 4.470 -0.000 0.000 0.225 50 S C 2.108 176.768 174.600 0.101 0.000 1.030 50 S CA 0.640 58.878 58.200 0.063 0.000 0.999 50 S CB -0.275 62.967 63.200 0.070 0.000 0.844 50 S HN 0.179 nan 8.310 nan 0.000 0.459 51 L N 0.759 122.057 121.223 0.124 0.000 2.056 51 L HA -0.056 4.284 4.340 -0.000 0.000 0.207 51 L C 2.417 179.359 176.870 0.120 0.000 1.078 51 L CA 1.229 56.189 54.840 0.200 0.000 0.749 51 L CB -0.534 41.626 42.059 0.168 0.000 0.901 51 L HN 0.368 nan 8.230 nan 0.000 0.433 52 I N -0.990 119.610 120.570 0.050 0.000 2.163 52 I HA -0.302 3.868 4.170 -0.000 0.000 0.240 52 I C 2.869 178.934 176.117 -0.088 0.000 1.081 52 I CA 1.476 62.772 61.300 -0.006 0.000 1.353 52 I CB -0.387 37.615 38.000 0.003 0.000 1.054 52 I HN 0.205 nan 8.210 nan 0.000 0.407 53 S N 0.834 116.493 115.700 -0.069 0.000 2.370 53 S HA -0.155 4.315 4.470 -0.000 0.000 0.226 53 S C 2.101 176.576 174.600 -0.208 0.000 1.033 53 S CA 1.774 59.913 58.200 -0.102 0.000 1.011 53 S CB -0.713 62.459 63.200 -0.048 0.000 0.852 53 S HN 0.559 nan 8.310 nan 0.000 0.457 54 G N 0.445 109.105 108.800 -0.234 0.000 2.408 54 G HA2 0.047 4.007 3.960 -0.000 0.000 0.217 54 G HA3 0.047 4.007 3.960 -0.000 0.000 0.217 54 G C 1.673 175.848 174.900 -1.209 0.000 1.150 54 G CA 0.849 45.631 45.100 -0.531 0.000 0.776 54 G HN 0.694 nan 8.290 nan 0.000 0.542 55 A N 1.146 123.394 122.820 -0.954 0.000 1.930 55 A HA 0.319 4.639 4.320 -0.000 0.000 0.217 55 A C 2.793 180.045 177.584 -0.553 0.000 1.175 55 A CA 2.093 53.686 52.037 -0.740 0.000 0.627 55 A CB -0.705 18.191 19.000 -0.175 0.000 0.815 55 A HN 0.706 nan 8.150 nan 0.000 0.443 56 A N -1.039 121.484 122.820 -0.495 0.000 1.877 56 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 56 A C 2.105 179.128 177.584 -0.935 0.000 1.186 56 A CA 1.662 53.300 52.037 -0.666 0.000 0.620 56 A CB -0.459 18.264 19.000 -0.462 0.000 0.822 56 A HN 0.465 nan 8.150 nan 0.000 0.443 57 Q N -0.471 118.996 119.800 -0.555 0.000 2.167 57 Q HA -0.061 4.279 4.340 -0.000 0.000 0.202 57 Q C 2.350 178.158 176.000 -0.319 0.000 0.970 57 Q CA 1.491 57.099 55.803 -0.325 0.000 0.855 57 Q CB -0.769 27.863 28.738 -0.178 0.000 0.911 57 Q HN 0.666 nan 8.270 nan 0.000 0.438 58 A N 0.276 122.847 122.820 -0.415 0.000 1.930 58 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 58 A C 2.433 179.875 177.584 -0.237 0.000 1.175 58 A CA 1.310 53.184 52.037 -0.272 0.000 0.627 58 A CB -0.520 18.330 19.000 -0.250 0.000 0.815 58 A HN 0.200 nan 8.150 nan 0.000 0.443 59 V N -1.075 118.643 119.914 -0.326 0.000 2.307 59 V HA -0.254 3.866 4.120 -0.000 0.000 0.245 59 V C 2.411 178.415 176.094 -0.150 0.000 1.045 59 V CA 1.875 64.044 62.300 -0.219 0.000 1.024 59 V CB -1.085 30.527 31.823 -0.352 0.000 0.651 59 V HN 0.650 nan 8.190 nan 0.000 0.449 60 Y N 0.286 120.476 120.300 -0.184 0.000 2.274 60 Y HA -0.148 4.402 4.550 0.000 0.000 0.290 60 Y C 2.512 178.301 175.900 -0.185 0.000 1.145 60 Y CA 0.925 58.901 58.100 -0.207 0.000 1.203 60 Y CB -1.086 37.259 38.460 -0.192 0.000 0.984 60 Y HN 0.305 nan 8.280 nan 0.000 0.533 61 N N 0.553 119.232 118.700 -0.035 0.000 2.270 61 N HA -0.169 4.571 4.740 -0.000 0.000 0.181 61 N C 1.923 177.345 175.510 -0.147 0.000 1.016 61 N CA 0.950 53.955 53.050 -0.075 0.000 0.870 61 N CB 0.013 38.455 38.487 -0.076 0.000 0.979 61 N HN 0.385 nan 8.380 nan 0.000 0.431 62 K N -0.642 119.598 120.400 -0.267 0.000 2.116 62 K HA -0.024 4.296 4.320 -0.000 0.000 0.203 62 K C -0.299 175.922 176.600 -0.631 0.000 1.052 62 K CA 0.779 56.763 56.287 -0.504 0.000 0.952 62 K CB 0.159 32.208 32.500 -0.752 0.000 0.729 62 K HN -0.009 nan 8.250 nan 0.000 0.446 63 F N 1.496 121.385 119.950 -0.101 0.000 2.449 63 F HA 0.312 4.839 4.527 -0.000 0.000 0.329 63 F C -1.925 173.630 175.800 -0.408 0.000 1.245 63 F CA -2.586 55.261 58.000 -0.256 0.000 1.193 63 F CB 1.493 40.229 39.000 -0.439 0.000 1.425 63 F HN -0.015 nan 8.300 nan 0.000 0.544 64 P HA -0.237 nan 4.420 nan 0.000 0.221 64 P C 1.455 178.681 177.300 -0.124 0.000 1.145 64 P CA 1.529 64.578 63.100 -0.086 0.000 0.795 64 P CB -0.220 31.468 31.700 -0.020 0.000 0.775 65 Y N 0.609 120.900 120.300 -0.015 0.000 2.333 65 Y HA -0.128 4.422 4.550 0.000 0.000 0.290 65 Y C 2.212 177.982 175.900 -0.215 0.000 1.144 65 Y CA 1.470 59.510 58.100 -0.101 0.000 1.228 65 Y CB -2.543 35.881 38.460 -0.060 0.000 0.985 65 Y HN -0.042 nan 8.280 nan 0.000 0.542 66 T N -2.338 111.810 114.554 -0.678 0.000 3.025 66 T HA -0.148 4.202 4.350 -0.000 0.000 0.270 66 T C 1.316 175.810 174.700 -0.344 0.000 1.126 66 T CA 1.349 63.144 62.100 -0.508 0.000 1.105 66 T CB -0.984 67.406 68.868 -0.796 0.000 0.884 66 T HN 0.633 nan 8.240 nan 0.000 0.522 67 T N -2.648 111.696 114.554 -0.350 0.000 3.085 67 T HA 0.292 4.642 4.350 -0.000 0.000 0.264 67 T C 1.475 176.036 174.700 -0.231 0.000 1.019 67 T CA -0.333 61.553 62.100 -0.358 0.000 0.910 67 T CB 0.511 69.100 68.868 -0.465 0.000 1.059 67 T HN 0.341 nan 8.240 nan 0.000 0.542 68 Q N 0.845 120.525 119.800 -0.200 0.000 2.580 68 Q HA 0.327 4.667 4.340 -0.000 0.000 0.239 68 Q C 0.579 176.484 176.000 -0.159 0.000 0.873 68 Q CA 0.146 55.862 55.803 -0.145 0.000 0.951 68 Q CB 0.213 28.892 28.738 -0.099 0.000 1.172 68 Q HN 0.516 nan 8.270 nan 0.000 0.616 69 M N 2.476 121.908 119.600 -0.281 0.000 2.250 69 M HA -0.020 4.460 4.480 -0.000 0.000 0.337 69 M C 1.145 177.368 176.300 -0.128 0.000 1.161 69 M CA 0.281 55.380 55.300 -0.336 0.000 1.088 69 M CB 0.635 32.724 32.600 -0.850 0.000 1.639 69 M HN 0.094 nan 8.290 nan 0.000 0.447 70 Q N 1.873 121.669 119.800 -0.007 0.000 2.245 70 Q HA 0.054 4.394 4.340 -0.000 0.000 0.201 70 Q C 1.008 177.110 176.000 0.170 0.000 0.955 70 Q CA 0.604 56.450 55.803 0.071 0.000 0.870 70 Q CB -0.492 28.273 28.738 0.045 0.000 0.945 70 Q HN 0.979 nan 8.270 nan 0.000 0.461 71 G N 2.948 111.927 108.800 0.298 0.000 2.670 71 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.233 71 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.233 71 G C -1.483 173.555 174.900 0.231 0.000 1.251 71 G CA -0.622 44.652 45.100 0.290 0.000 0.849 71 G HN 0.097 nan 8.290 nan 0.000 0.588 72 P HA -0.083 nan 4.420 nan 0.000 0.229 72 P C 1.012 178.361 177.300 0.083 0.000 1.160 72 P CA 0.735 63.900 63.100 0.108 0.000 0.777 72 P CB 0.137 31.902 31.700 0.108 0.000 0.814 73 N N -1.097 117.611 118.700 0.014 0.000 2.461 73 N HA -0.091 4.649 4.740 -0.000 0.000 0.188 73 N C 0.239 175.634 175.510 -0.192 0.000 1.134 73 N CA 0.210 53.222 53.050 -0.063 0.000 0.878 73 N CB -0.716 37.695 38.487 -0.127 0.000 0.972 73 N HN 0.252 nan 8.380 nan 0.000 0.456 74 Y N -0.342 120.021 120.300 0.105 0.000 2.631 74 Y HA 0.618 5.168 4.550 -0.000 0.000 0.328 74 Y C 0.592 176.438 175.900 -0.089 0.000 1.118 74 Y CA -1.347 56.734 58.100 -0.031 0.000 1.206 74 Y CB 1.374 39.823 38.460 -0.019 0.000 1.337 74 Y HN -0.003 nan 8.280 nan 0.000 0.515 75 A N 0.145 122.966 122.820 0.002 0.000 3.106 75 A HA 0.569 4.889 4.320 -0.000 0.000 0.306 75 A C 1.065 178.533 177.584 -0.193 0.000 1.192 75 A CA 0.263 52.229 52.037 -0.118 0.000 0.994 75 A CB -0.934 17.950 19.000 -0.194 0.000 1.107 75 A HN 0.811 nan 8.150 nan 0.000 0.585 76 A N 0.243 123.003 122.820 -0.099 0.000 2.014 76 A HA 0.182 4.502 4.320 -0.000 0.000 0.218 76 A C 0.993 178.515 177.584 -0.103 0.000 1.163 76 A CA 1.268 53.233 52.037 -0.121 0.000 0.652 76 A CB -0.169 18.788 19.000 -0.071 0.000 0.808 76 A HN 0.639 nan 8.150 nan 0.000 0.449 77 D N -2.944 117.415 120.400 -0.069 0.000 2.506 77 D HA 0.343 4.983 4.640 -0.000 0.000 0.254 77 D C 0.707 176.972 176.300 -0.058 0.000 1.089 77 D CA -0.588 53.380 54.000 -0.055 0.000 1.050 77 D CB 0.317 41.102 40.800 -0.024 0.000 1.221 77 D HN -0.099 nan 8.370 nan 0.000 0.589 78 Q N -0.183 119.592 119.800 -0.042 0.000 2.050 78 Q HA -0.162 4.178 4.340 -0.000 0.000 0.202 78 Q C 2.106 178.091 176.000 -0.025 0.000 0.980 78 Q CA 2.004 57.785 55.803 -0.035 0.000 0.840 78 Q CB -0.195 28.528 28.738 -0.025 0.000 0.898 78 Q HN 0.559 nan 8.270 nan 0.000 0.424 79 R N -0.749 119.742 120.500 -0.016 0.000 2.096 79 R HA -0.159 4.181 4.340 -0.000 0.000 0.240 79 R C 2.040 178.336 176.300 -0.007 0.000 1.139 79 R CA 1.820 57.916 56.100 -0.007 0.000 0.952 79 R CB -0.919 29.383 30.300 0.002 0.000 0.854 79 R HN 0.429 nan 8.270 nan 0.000 0.436 80 G N 1.032 109.827 108.800 -0.009 0.000 2.421 80 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.216 80 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.216 80 G C 1.304 176.200 174.900 -0.007 0.000 1.171 80 G CA 0.822 45.918 45.100 -0.006 0.000 0.775 80 G HN 0.372 nan 8.290 nan 0.000 0.543 81 K N 0.335 120.718 120.400 -0.027 0.000 2.147 81 K HA -0.045 4.275 4.320 -0.000 0.000 0.205 81 K C 1.931 178.549 176.600 0.031 0.000 1.049 81 K CA 1.217 57.515 56.287 0.018 0.000 0.936 81 K CB -0.037 32.444 32.500 -0.030 0.000 0.722 81 K HN 0.142 nan 8.250 nan 0.000 0.446 82 D N 0.766 121.165 120.400 -0.001 0.000 2.149 82 D HA -0.075 4.565 4.640 -0.000 0.000 0.201 82 D C 1.770 178.051 176.300 -0.032 0.000 0.972 82 D CA 0.876 54.867 54.000 -0.015 0.000 0.835 82 D CB 0.120 40.909 40.800 -0.019 0.000 0.966 82 D HN -0.001 nan 8.370 nan 0.000 0.476 83 K N 0.478 120.865 120.400 -0.021 0.000 2.057 83 K HA -0.073 4.247 4.320 -0.000 0.000 0.206 83 K C 2.264 178.855 176.600 -0.016 0.000 1.050 83 K CA 0.311 56.580 56.287 -0.030 0.000 0.935 83 K CB -0.903 31.592 32.500 -0.008 0.000 0.715 83 K HN 0.204 nan 8.250 nan 0.000 0.439 84 C N 0.969 120.280 119.300 0.019 0.000 2.436 84 C HA -0.050 4.410 4.460 -0.000 0.000 0.277 84 C C 2.853 177.839 174.990 -0.007 0.000 1.241 84 C CA 1.270 60.306 59.018 0.032 0.000 1.721 84 C CB -0.943 26.831 27.740 0.056 0.000 2.043 84 C HN 0.541 nan 8.230 nan 0.000 0.472 85 A N 0.478 123.284 122.820 -0.024 0.000 1.908 85 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 85 A C 2.384 179.914 177.584 -0.089 0.000 1.181 85 A CA 1.929 53.935 52.037 -0.052 0.000 0.627 85 A CB -0.851 18.127 19.000 -0.037 0.000 0.818 85 A HN 0.752 nan 8.150 nan 0.000 0.445 86 R N -0.321 120.091 120.500 -0.147 0.000 2.080 86 R HA -0.210 4.130 4.340 -0.000 0.000 0.236 86 R C 1.549 177.528 176.300 -0.535 0.000 1.137 86 R CA 2.149 58.044 56.100 -0.342 0.000 0.943 86 R CB -0.519 29.567 30.300 -0.357 0.000 0.846 86 R HN 0.451 nan 8.270 nan 0.000 0.431 87 D N 0.480 120.718 120.400 -0.270 0.000 2.092 87 D HA -0.165 4.475 4.640 -0.000 0.000 0.193 87 D C 1.944 178.391 176.300 0.245 0.000 0.994 87 D CA 1.533 55.533 54.000 0.001 0.000 0.828 87 D CB -0.243 40.761 40.800 0.339 0.000 0.963 87 D HN 0.331 nan 8.370 nan 0.000 0.450 88 I N 0.592 121.279 120.570 0.196 0.000 2.286 88 I HA -0.171 3.999 4.170 -0.000 0.000 0.248 88 I C 2.448 178.679 176.117 0.191 0.000 1.115 88 I CA 1.266 62.693 61.300 0.212 0.000 1.392 88 I CB -0.446 37.585 38.000 0.052 0.000 1.065 88 I HN 0.035 nan 8.210 nan 0.000 0.418 89 G N 0.014 108.858 108.800 0.074 0.000 2.422 89 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.218 89 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.218 89 G C 1.462 176.474 174.900 0.186 0.000 1.146 89 G CA 0.431 45.577 45.100 0.076 0.000 0.769 89 G HN 0.213 nan 8.290 nan 0.000 0.547 90 Y N 0.051 120.395 120.300 0.073 0.000 2.145 90 Y HA -0.071 4.479 4.550 -0.000 0.000 0.286 90 Y C 2.611 178.496 175.900 -0.024 0.000 1.145 90 Y CA 0.250 58.346 58.100 -0.006 0.000 1.148 90 Y CB -1.188 37.251 38.460 -0.035 0.000 0.981 90 Y HN 0.272 nan 8.280 nan 0.000 0.507 91 Y N -0.816 119.596 120.300 0.187 0.000 2.128 91 Y HA -0.255 4.295 4.550 -0.000 0.000 0.284 91 Y C 2.507 178.450 175.900 0.072 0.000 1.154 91 Y CA 1.507 59.678 58.100 0.118 0.000 1.149 91 Y CB -0.912 37.629 38.460 0.135 0.000 0.976 91 Y HN 0.086 nan 8.280 nan 0.000 0.505 92 L N 0.466 121.827 121.223 0.230 0.000 2.012 92 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 92 L C 2.514 179.380 176.870 -0.006 0.000 1.073 92 L CA 1.846 56.759 54.840 0.121 0.000 0.748 92 L CB -0.700 41.423 42.059 0.106 0.000 0.891 92 L HN 0.105 nan 8.230 nan 0.000 0.431 93 R N -1.255 119.203 120.500 -0.070 0.000 2.083 93 R HA -0.201 4.139 4.340 -0.000 0.000 0.237 93 R C 2.174 178.118 176.300 -0.594 0.000 1.137 93 R CA 2.093 57.998 56.100 -0.324 0.000 0.951 93 R CB -0.185 29.949 30.300 -0.276 0.000 0.851 93 R HN 0.318 nan 8.270 nan 0.000 0.434 94 M N -0.065 119.341 119.600 -0.323 0.000 2.108 94 M HA -0.138 4.342 4.480 -0.000 0.000 0.261 94 M C 2.298 178.535 176.300 -0.105 0.000 1.066 94 M CA 1.269 56.463 55.300 -0.177 0.000 1.107 94 M CB -0.733 31.837 32.600 -0.049 0.000 1.356 94 M HN 0.096 nan 8.290 nan 0.000 0.406 95 V N 0.711 120.598 119.914 -0.045 0.000 2.407 95 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 95 V C 2.696 178.766 176.094 -0.040 0.000 1.055 95 V CA 2.246 64.548 62.300 0.002 0.000 1.049 95 V CB -1.508 30.392 31.823 0.128 0.000 0.662 95 V HN 0.636 nan 8.190 nan 0.000 0.455 96 T N -2.132 112.379 114.554 -0.073 0.000 2.788 96 T HA -0.248 4.102 4.350 -0.000 0.000 0.268 96 T C 1.861 176.596 174.700 0.058 0.000 1.044 96 T CA 1.646 63.730 62.100 -0.027 0.000 1.139 96 T CB -0.538 68.293 68.868 -0.062 0.000 0.867 96 T HN 0.397 nan 8.240 nan 0.000 0.454 97 Y N 1.224 121.499 120.300 -0.041 0.000 2.181 97 Y HA 0.040 4.590 4.550 -0.000 0.000 0.288 97 Y C 3.219 179.030 175.900 -0.148 0.000 1.146 97 Y CA -0.653 57.413 58.100 -0.057 0.000 1.164 97 Y CB -1.433 37.019 38.460 -0.014 0.000 0.982 97 Y HN 0.359 nan 8.280 nan 0.000 0.515 98 C N -0.293 118.925 119.300 -0.138 0.000 2.425 98 C HA -0.146 4.314 4.460 -0.000 0.000 0.277 98 C C 2.892 177.647 174.990 -0.391 0.000 1.280 98 C CA 0.567 59.265 59.018 -0.534 0.000 1.744 98 C CB -1.470 25.454 27.740 -1.360 0.000 1.989 98 C HN 0.478 nan 8.230 nan 0.000 0.491 99 L N 0.297 121.429 121.223 -0.152 0.000 2.083 99 L HA -0.139 4.201 4.340 -0.000 0.000 0.209 99 L C 2.417 179.327 176.870 0.067 0.000 1.083 99 L CA 1.512 56.416 54.840 0.107 0.000 0.752 99 L CB -0.476 41.662 42.059 0.132 0.000 0.899 99 L HN 0.351 nan 8.230 nan 0.000 0.433 100 I N -0.268 120.330 120.570 0.047 0.000 2.252 100 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 100 I C 2.590 178.720 176.117 0.020 0.000 1.102 100 I CA 1.233 62.564 61.300 0.052 0.000 1.385 100 I CB -0.310 37.737 38.000 0.078 0.000 1.064 100 I HN 0.176 nan 8.210 nan 0.000 0.414 101 A N -0.050 122.762 122.820 -0.014 0.000 2.123 101 A HA 0.251 4.571 4.320 -0.000 0.000 0.214 101 A C 1.891 179.451 177.584 -0.040 0.000 1.152 101 A CA 0.880 52.892 52.037 -0.041 0.000 0.728 101 A CB -0.483 18.474 19.000 -0.073 0.000 0.814 101 A HN 0.562 nan 8.150 nan 0.000 0.464 102 G N -2.531 106.267 108.800 -0.004 0.000 2.136 102 G HA2 0.196 4.156 3.960 -0.000 0.000 0.242 102 G HA3 0.196 4.156 3.960 -0.000 0.000 0.242 102 G C 0.591 175.534 174.900 0.073 0.000 0.989 102 G CA 0.362 45.490 45.100 0.047 0.000 0.682 102 G HN 1.820 nan 8.290 nan 0.000 0.522 103 G N -2.339 106.469 108.800 0.014 0.000 2.608 103 G HA2 0.688 4.648 3.960 -0.000 0.000 0.291 103 G HA3 0.688 4.648 3.960 -0.000 0.000 0.291 103 G C 0.624 175.427 174.900 -0.161 0.000 1.425 103 G CA 0.824 45.929 45.100 0.010 0.000 0.787 103 G HN 1.223 nan 8.290 nan 0.000 0.484 104 T N -1.964 112.508 114.554 -0.137 0.000 3.118 104 T HA 0.150 4.500 4.350 -0.000 0.000 0.260 104 T C 2.361 176.960 174.700 -0.168 0.000 1.139 104 T CA 1.601 63.558 62.100 -0.239 0.000 1.085 104 T CB -0.161 68.400 68.868 -0.510 0.000 0.934 104 T HN 1.175 nan 8.240 nan 0.000 0.518 105 G N 2.987 111.693 108.800 -0.157 0.000 2.649 105 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.220 105 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.220 105 G C -0.563 174.203 174.900 -0.222 0.000 1.189 105 G CA 1.161 46.165 45.100 -0.160 0.000 0.777 105 G HN 0.473 nan 8.290 nan 0.000 0.602 106 P HA -0.095 nan 4.420 nan 0.000 0.215 106 P C 2.101 179.281 177.300 -0.201 0.000 1.157 106 P CA 1.333 64.279 63.100 -0.256 0.000 0.868 106 P CB -0.156 31.549 31.700 0.009 0.000 0.788 107 M N -0.849 118.708 119.600 -0.072 0.000 2.229 107 M HA -0.158 4.322 4.480 -0.000 0.000 0.264 107 M C 1.155 177.440 176.300 -0.025 0.000 1.063 107 M CA 1.832 57.127 55.300 -0.008 0.000 1.114 107 M CB -0.375 32.262 32.600 0.061 0.000 1.387 107 M HN -0.167 nan 8.290 nan 0.000 0.420 108 D N 0.202 120.581 120.400 -0.035 0.000 2.084 108 D HA -0.208 4.432 4.640 -0.000 0.000 0.196 108 D C 1.761 177.993 176.300 -0.113 0.000 0.985 108 D CA 1.561 55.551 54.000 -0.017 0.000 0.826 108 D CB -0.320 40.479 40.800 -0.002 0.000 0.978 108 D HN 0.559 nan 8.370 nan 0.000 0.456 109 E N -0.671 119.371 120.200 -0.264 0.000 2.072 109 E HA -0.165 4.185 4.350 -0.000 0.000 0.191 109 E C 1.430 177.896 176.600 -0.224 0.000 0.985 109 E CA 0.836 57.039 56.400 -0.328 0.000 0.801 109 E CB 0.048 29.417 29.700 -0.551 0.000 0.750 109 E HN 0.286 nan 8.360 nan 0.000 0.452 110 Y N -0.679 119.586 120.300 -0.058 0.000 2.500 110 Y HA 0.211 4.761 4.550 -0.000 0.000 0.270 110 Y C 1.634 177.456 175.900 -0.129 0.000 1.134 110 Y CA 0.147 58.194 58.100 -0.089 0.000 1.293 110 Y CB 0.209 38.620 38.460 -0.083 0.000 1.063 110 Y HN 0.111 nan 8.280 nan 0.000 0.534 111 L N -2.165 119.050 121.223 -0.014 0.000 2.658 111 L HA 0.124 4.464 4.340 -0.000 0.000 0.201 111 L C 1.689 178.496 176.870 -0.106 0.000 1.050 111 L CA 0.283 55.055 54.840 -0.113 0.000 0.893 111 L CB -0.072 41.844 42.059 -0.239 0.000 1.503 111 L HN -0.178 nan 8.230 nan 0.000 0.485 112 I N 1.927 122.454 120.570 -0.072 0.000 2.142 112 I HA -0.120 4.050 4.170 -0.000 0.000 0.240 112 I C 1.546 177.640 176.117 -0.038 0.000 1.078 112 I CA 1.129 62.400 61.300 -0.049 0.000 1.343 112 I CB -1.578 36.415 38.000 -0.012 0.000 1.046 112 I HN 0.271 nan 8.210 nan 0.000 0.405 113 A N 0.854 123.656 122.820 -0.030 0.000 2.526 113 A HA 0.366 4.686 4.320 -0.000 0.000 0.267 113 A C 1.446 179.019 177.584 -0.017 0.000 1.095 113 A CA 0.840 52.864 52.037 -0.022 0.000 0.775 113 A CB -0.815 18.170 19.000 -0.025 0.000 1.036 113 A HN 0.849 nan 8.150 nan 0.000 0.510 114 G N 2.079 110.872 108.800 -0.013 0.000 2.195 114 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.246 114 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.246 114 G C 0.884 175.783 174.900 -0.001 0.000 0.984 114 G CA 0.543 45.642 45.100 -0.003 0.000 0.633 114 G HN 1.133 nan 8.290 nan 0.000 0.525 115 I N 1.664 122.223 120.570 -0.018 0.000 2.264 115 I HA -0.021 4.149 4.170 -0.000 0.000 0.248 115 I C 2.143 178.254 176.117 -0.010 0.000 1.111 115 I CA 2.431 63.716 61.300 -0.025 0.000 1.382 115 I CB -0.148 37.822 38.000 -0.050 0.000 1.060 115 I HN 0.296 nan 8.210 nan 0.000 0.418 116 D N 0.325 120.718 120.400 -0.011 0.000 2.117 116 D HA -0.201 4.439 4.640 -0.000 0.000 0.197 116 D C 1.998 178.299 176.300 0.002 0.000 0.987 116 D CA 1.484 55.478 54.000 -0.010 0.000 0.829 116 D CB -0.110 40.681 40.800 -0.015 0.000 0.961 116 D HN 0.556 nan 8.370 nan 0.000 0.460 117 E N 0.474 120.680 120.200 0.010 0.000 2.072 117 E HA -0.092 4.258 4.350 -0.000 0.000 0.191 117 E C 2.412 179.044 176.600 0.053 0.000 0.985 117 E CA 0.397 56.808 56.400 0.018 0.000 0.801 117 E CB 0.050 29.760 29.700 0.017 0.000 0.750 117 E HN 0.307 nan 8.360 nan 0.000 0.452 118 I N 1.497 122.122 120.570 0.092 0.000 2.179 118 I HA -0.287 3.883 4.170 -0.000 0.000 0.242 118 I C 1.951 178.203 176.117 0.225 0.000 1.088 118 I CA 1.251 62.675 61.300 0.206 0.000 1.357 118 I CB -0.386 37.702 38.000 0.146 0.000 1.051 118 I HN 0.138 nan 8.210 nan 0.000 0.409 119 N N 0.270 119.033 118.700 0.105 0.000 2.166 119 N HA -0.217 4.523 4.740 -0.000 0.000 0.186 119 N C 2.007 177.539 175.510 0.037 0.000 1.019 119 N CA 0.787 53.882 53.050 0.075 0.000 0.856 119 N CB -0.081 38.413 38.487 0.013 0.000 0.993 119 N HN 0.290 nan 8.380 nan 0.000 0.426 120 R N 0.843 121.350 120.500 0.013 0.000 2.062 120 R HA -0.041 4.299 4.340 -0.000 0.000 0.229 120 R C 1.827 178.104 176.300 -0.039 0.000 1.128 120 R CA 1.550 57.636 56.100 -0.023 0.000 0.960 120 R CB -0.295 29.987 30.300 -0.029 0.000 0.855 120 R HN 0.043 nan 8.270 nan 0.000 0.432 121 T N 0.345 114.868 114.554 -0.052 0.000 2.746 121 T HA -0.114 4.236 4.350 -0.000 0.000 0.267 121 T C 1.009 175.520 174.700 -0.315 0.000 1.039 121 T CA 1.487 63.465 62.100 -0.204 0.000 1.142 121 T CB -0.189 68.504 68.868 -0.292 0.000 0.866 121 T HN 0.195 nan 8.240 nan 0.000 0.444 122 F N 1.062 121.009 119.950 -0.005 0.000 2.732 122 F HA 0.280 4.807 4.527 0.000 0.000 0.303 122 F C 0.830 176.617 175.800 -0.022 0.000 1.110 122 F CA -0.335 57.666 58.000 0.002 0.000 1.355 122 F CB -0.465 38.553 39.000 0.030 0.000 1.081 122 F HN 0.106 nan 8.300 nan 0.000 0.565 123 E N 1.160 121.394 120.200 0.057 0.000 2.252 123 E HA -0.225 4.125 4.350 -0.000 0.000 0.218 123 E C -0.712 175.837 176.600 -0.084 0.000 1.253 123 E CA 0.044 56.428 56.400 -0.028 0.000 0.705 123 E CB -1.573 28.107 29.700 -0.033 0.000 1.172 123 E HN 0.382 nan 8.360 nan 0.000 0.369 124 L N 0.392 121.572 121.223 -0.071 0.000 2.309 124 L HA 0.374 4.714 4.340 -0.000 0.000 0.282 124 L C 0.634 177.174 176.870 -0.550 0.000 1.036 124 L CA -0.586 54.142 54.840 -0.186 0.000 0.806 124 L CB 1.815 44.002 42.059 0.214 0.000 1.220 124 L HN -0.015 nan 8.230 nan 0.000 0.429 125 S N 2.818 117.611 115.700 -1.512 0.000 2.489 125 S HA 0.306 4.776 4.470 -0.000 0.000 0.277 125 S C -1.661 172.556 174.600 -0.638 0.000 1.230 125 S CA -1.405 56.051 58.200 -1.241 0.000 1.053 125 S CB 1.216 63.269 63.200 -1.911 0.000 0.955 125 S HN 0.360 nan 8.310 nan 0.000 0.488 126 P HA -0.067 nan 4.420 nan 0.000 0.218 126 P C 1.401 178.704 177.300 0.004 0.000 1.148 126 P CA 0.945 64.051 63.100 0.010 0.000 0.822 126 P CB 0.112 31.796 31.700 -0.026 0.000 0.784 127 S N -1.717 113.888 115.700 -0.158 0.000 2.387 127 S HA -0.181 4.289 4.470 -0.000 0.000 0.230 127 S C 1.508 176.144 174.600 0.061 0.000 1.035 127 S CA 1.054 59.222 58.200 -0.053 0.000 1.014 127 S CB -0.925 62.192 63.200 -0.139 0.000 0.836 127 S HN 0.227 nan 8.310 nan 0.000 0.466 128 W N 0.874 121.987 121.300 -0.311 0.000 2.355 128 W HA -0.052 4.608 4.660 -0.000 0.000 0.309 128 W C 2.032 178.397 176.519 -0.257 0.000 1.206 128 W CA 0.295 57.434 57.345 -0.344 0.000 1.284 128 W CB -1.705 27.425 29.460 -0.549 0.000 1.145 128 W HN 0.405 nan 8.180 nan 0.000 0.502 129 Y N -0.090 120.289 120.300 0.132 0.000 2.293 129 Y HA -0.140 4.410 4.550 -0.000 0.000 0.291 129 Y C 2.491 178.329 175.900 -0.104 0.000 1.137 129 Y CA 1.171 59.221 58.100 -0.084 0.000 1.202 129 Y CB -1.207 37.125 38.460 -0.214 0.000 0.990 129 Y HN -0.140 nan 8.280 nan 0.000 0.537 130 I N -0.212 120.434 120.570 0.126 0.000 2.286 130 I HA -0.265 3.905 4.170 -0.000 0.000 0.248 130 I C 2.443 178.623 176.117 0.106 0.000 1.115 130 I CA 1.647 63.005 61.300 0.097 0.000 1.392 130 I CB -0.209 37.860 38.000 0.115 0.000 1.065 130 I HN 0.159 nan 8.210 nan 0.000 0.418 131 E N 1.550 121.847 120.200 0.163 0.000 2.106 131 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 131 E C 2.081 178.725 176.600 0.074 0.000 0.984 131 E CA 1.666 58.145 56.400 0.133 0.000 0.806 131 E CB -0.150 29.669 29.700 0.198 0.000 0.750 131 E HN 0.404 nan 8.360 nan 0.000 0.458 132 A N 0.457 123.295 122.820 0.030 0.000 1.898 132 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 132 A C 2.316 179.939 177.584 0.064 0.000 1.181 132 A CA 1.383 53.417 52.037 -0.005 0.000 0.620 132 A CB -0.712 18.244 19.000 -0.074 0.000 0.819 132 A HN 0.343 nan 8.150 nan 0.000 0.442 133 L N -0.625 120.618 121.223 0.033 0.000 2.093 133 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 133 L C 2.504 179.422 176.870 0.080 0.000 1.085 133 L CA 1.174 56.048 54.840 0.057 0.000 0.755 133 L CB -0.391 41.686 42.059 0.031 0.000 0.904 133 L HN 0.241 nan 8.230 nan 0.000 0.435 134 K N -0.426 120.018 120.400 0.074 0.000 2.057 134 K HA -0.219 4.101 4.320 -0.000 0.000 0.207 134 K C 2.071 178.692 176.600 0.034 0.000 1.049 134 K CA 1.565 57.881 56.287 0.049 0.000 0.931 134 K CB -0.666 31.864 32.500 0.050 0.000 0.714 134 K HN 0.266 nan 8.250 nan 0.000 0.440 135 Y N 1.956 122.233 120.300 -0.038 0.000 2.128 135 Y HA -0.188 4.362 4.550 0.000 0.000 0.284 135 Y C 2.117 177.984 175.900 -0.056 0.000 1.154 135 Y CA 1.403 59.471 58.100 -0.054 0.000 1.149 135 Y CB -0.321 38.103 38.460 -0.060 0.000 0.976 135 Y HN -0.078 nan 8.280 nan 0.000 0.505 136 I N 0.220 120.864 120.570 0.123 0.000 2.208 136 I HA -0.361 3.809 4.170 -0.000 0.000 0.245 136 I C 2.341 178.392 176.117 -0.110 0.000 1.097 136 I CA 1.746 63.085 61.300 0.065 0.000 1.363 136 I CB -0.476 37.623 38.000 0.165 0.000 1.051 136 I HN 0.218 nan 8.210 nan 0.000 0.413 137 K N 0.963 121.298 120.400 -0.107 0.000 2.032 137 K HA -0.157 4.163 4.320 -0.000 0.000 0.209 137 K C 2.137 178.418 176.600 -0.531 0.000 1.048 137 K CA 1.700 57.840 56.287 -0.246 0.000 0.927 137 K CB -0.305 32.148 32.500 -0.078 0.000 0.712 137 K HN 0.318 nan 8.250 nan 0.000 0.441 138 A N 1.039 123.637 122.820 -0.371 0.000 2.168 138 A HA -0.058 4.262 4.320 -0.000 0.000 0.215 138 A C 1.260 178.585 177.584 -0.431 0.000 1.152 138 A CA 1.048 52.867 52.037 -0.364 0.000 0.716 138 A CB -0.080 18.754 19.000 -0.276 0.000 0.794 138 A HN 0.287 nan 8.150 nan 0.000 0.465 139 N N -1.345 117.044 118.700 -0.517 0.000 2.143 139 N HA 0.007 4.747 4.740 -0.000 0.000 0.222 139 N C 1.028 176.432 175.510 -0.178 0.000 1.264 139 N CA 0.451 53.263 53.050 -0.396 0.000 0.897 139 N CB -0.069 38.043 38.487 -0.624 0.000 1.092 139 N HN 0.889 nan 8.380 nan 0.000 0.516 140 H N 0.332 119.352 119.070 -0.082 0.000 2.489 140 H HA 0.025 4.581 4.556 -0.000 0.000 0.293 140 H C 1.362 176.679 175.328 -0.019 0.000 1.066 140 H CA 1.083 57.117 56.048 -0.024 0.000 1.305 140 H CB -0.021 29.744 29.762 0.005 0.000 1.386 140 H HN 0.139 nan 8.280 nan 0.000 0.551 141 G N 1.185 110.142 108.800 0.262 0.000 2.168 141 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.263 141 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.263 141 G C 0.217 175.235 174.900 0.197 0.000 0.977 141 G CA 0.482 45.686 45.100 0.173 0.000 0.659 141 G HN 0.365 nan 8.290 nan 0.000 0.533 142 L N 0.640 122.047 121.223 0.307 0.000 2.466 142 L HA 0.617 4.957 4.340 -0.000 0.000 0.257 142 L C 1.124 178.035 176.870 0.068 0.000 1.189 142 L CA 0.304 55.154 54.840 0.018 0.000 0.813 142 L CB 1.188 43.048 42.059 -0.330 0.000 1.118 142 L HN 0.513 nan 8.230 nan 0.000 0.471 157 D N 0.337 120.733 120.400 -0.008 0.000 2.182 157 D HA 0.011 4.651 4.640 -0.000 0.000 0.201 157 D C 2.630 178.916 176.300 -0.023 0.000 0.986 157 D CA 1.805 55.797 54.000 -0.013 0.000 0.847 157 D CB -0.285 40.511 40.800 -0.005 0.000 0.942 157 D HN 0.524 nan 8.370 nan 0.000 0.467 158 A N 0.865 123.670 122.820 -0.025 0.000 1.883 158 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 158 A C 2.312 179.842 177.584 -0.090 0.000 1.186 158 A CA 2.411 54.421 52.037 -0.044 0.000 0.624 158 A CB -0.877 18.095 19.000 -0.047 0.000 0.822 158 A HN 0.250 nan 8.150 nan 0.000 0.444 159 A N -1.205 121.564 122.820 -0.085 0.000 1.930 159 A HA -0.036 4.284 4.320 -0.000 0.000 0.217 159 A C 2.300 179.869 177.584 -0.026 0.000 1.175 159 A CA 2.227 54.212 52.037 -0.088 0.000 0.627 159 A CB -1.177 17.852 19.000 0.049 0.000 0.815 159 A HN 0.459 nan 8.150 nan 0.000 0.443 160 T N -0.548 113.990 114.554 -0.026 0.000 2.701 160 T HA -0.141 4.209 4.350 -0.000 0.000 0.263 160 T C 1.877 176.520 174.700 -0.096 0.000 1.040 160 T CA 1.438 63.516 62.100 -0.038 0.000 1.147 160 T CB -0.233 68.614 68.868 -0.035 0.000 0.865 160 T HN 0.653 nan 8.240 nan 0.000 0.426 161 E N 0.872 121.004 120.200 -0.114 0.000 2.051 161 E HA -0.133 4.217 4.350 -0.000 0.000 0.192 161 E C 2.492 178.924 176.600 -0.280 0.000 0.991 161 E CA 1.004 57.269 56.400 -0.226 0.000 0.799 161 E CB -0.216 29.422 29.700 -0.103 0.000 0.748 161 E HN 0.445 nan 8.360 nan 0.000 0.449 162 A N 1.501 124.282 122.820 -0.065 0.000 1.883 162 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 162 A C 1.920 179.545 177.584 0.067 0.000 1.186 162 A CA 1.802 53.876 52.037 0.061 0.000 0.624 162 A CB -0.712 18.262 19.000 -0.044 0.000 0.822 162 A HN 0.271 nan 8.150 nan 0.000 0.444 163 N N 0.407 119.134 118.700 0.044 0.000 2.289 163 N HA -0.138 4.602 4.740 -0.000 0.000 0.184 163 N C 2.045 177.571 175.510 0.026 0.000 1.016 163 N CA 1.689 54.793 53.050 0.091 0.000 0.872 163 N CB -0.428 38.118 38.487 0.099 0.000 0.973 163 N HN 0.694 nan 8.380 nan 0.000 0.433 164 S N -0.158 115.473 115.700 -0.114 0.000 2.383 164 S HA -0.103 4.367 4.470 -0.000 0.000 0.227 164 S C 1.823 176.386 174.600 -0.061 0.000 1.026 164 S CA 0.635 58.743 58.200 -0.154 0.000 0.981 164 S CB -0.580 62.424 63.200 -0.328 0.000 0.818 164 S HN 0.251 nan 8.310 nan 0.000 0.472 165 Y N 1.798 122.162 120.300 0.105 0.000 2.263 165 Y HA 0.266 4.816 4.550 -0.000 0.000 0.292 165 Y C 2.264 178.297 175.900 0.221 0.000 1.130 165 Y CA -0.027 58.164 58.100 0.153 0.000 1.179 165 Y CB -0.756 37.765 38.460 0.102 0.000 0.998 165 Y HN 0.212 nan 8.280 nan 0.000 0.532 166 L N -0.406 121.000 121.223 0.306 0.000 2.093 166 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 166 L C 1.728 178.721 176.870 0.204 0.000 1.085 166 L CA 1.361 56.350 54.840 0.249 0.000 0.755 166 L CB -0.340 41.840 42.059 0.203 0.000 0.904 166 L HN 0.135 nan 8.230 nan 0.000 0.435 167 D N -1.447 119.059 120.400 0.176 0.000 2.317 167 D HA -0.165 4.475 4.640 -0.000 0.000 0.211 167 D C 1.797 178.202 176.300 0.174 0.000 0.966 167 D CA 0.722 54.805 54.000 0.139 0.000 0.876 167 D CB 0.152 41.012 40.800 0.100 0.000 0.927 167 D HN 0.307 nan 8.370 nan 0.000 0.519 168 Y N 1.837 122.202 120.300 0.109 0.000 2.220 168 Y HA -0.060 4.490 4.550 0.000 0.000 0.291 168 Y C 2.229 178.206 175.900 0.127 0.000 1.129 168 Y CA 1.425 59.594 58.100 0.114 0.000 1.161 168 Y CB -0.259 38.296 38.460 0.158 0.000 0.997 168 Y HN -0.071 nan 8.280 nan 0.000 0.522 169 A N 0.450 123.364 122.820 0.156 0.000 1.930 169 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 169 A C 2.309 179.926 177.584 0.054 0.000 1.175 169 A CA 1.782 53.887 52.037 0.112 0.000 0.627 169 A CB -1.086 18.113 19.000 0.332 0.000 0.815 169 A HN 0.558 nan 8.150 nan 0.000 0.443 170 I N 0.092 120.704 120.570 0.071 0.000 2.179 170 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 170 I C 2.142 178.265 176.117 0.009 0.000 1.088 170 I CA 1.234 62.563 61.300 0.047 0.000 1.357 170 I CB -0.442 37.595 38.000 0.061 0.000 1.051 170 I HN 0.352 nan 8.210 nan 0.000 0.409 171 N N 1.002 119.691 118.700 -0.018 0.000 2.244 171 N HA -0.110 4.630 4.740 -0.000 0.000 0.183 171 N C 1.850 177.305 175.510 -0.092 0.000 1.016 171 N CA 1.479 54.504 53.050 -0.043 0.000 0.866 171 N CB -0.150 38.317 38.487 -0.033 0.000 0.980 171 N HN 0.339 nan 8.380 nan 0.000 0.430 172 A N 0.597 123.314 122.820 -0.172 0.000 2.067 172 A HA 0.011 4.331 4.320 -0.000 0.000 0.219 172 A C 2.070 179.610 177.584 -0.073 0.000 1.158 172 A CA 0.737 52.669 52.037 -0.175 0.000 0.661 172 A CB -0.297 18.542 19.000 -0.268 0.000 0.801 172 A HN 0.211 nan 8.150 nan 0.000 0.452 173 L N -0.094 121.109 121.223 -0.032 0.000 2.607 173 L HA 0.126 4.466 4.340 -0.000 0.000 0.228 173 L C 0.769 177.638 176.870 -0.003 0.000 1.123 173 L CA 0.311 55.150 54.840 -0.001 0.000 0.890 173 L CB 0.033 42.114 42.059 0.036 0.000 1.103 173 L HN 0.493 nan 8.230 nan 0.000 0.468 174 S N 0.000 115.695 115.700 -0.009 0.000 2.498 174 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 174 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 174 S CB 0.000 63.209 63.200 0.014 0.000 0.593 174 S HN 0.000 nan 8.310 nan 0.000 0.517