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 2rao_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLSSEEKSA VTALWGKVNV EEVGGEALGR LLVVYPWTQR FFESFGDLSS DATA SEQUENCE ANAVMNNPKV KAHGKKVLAA FSEGLSHLDN LKGTFAKLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VIVLSHHFGK EFTPQVQAAY QKVVAGVANA LAHKYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.952 176.094 -0.236 0.000 1.182 1 V CA 0.000 62.234 62.300 -0.109 0.000 1.235 1 V CB 0.000 31.780 31.823 -0.071 0.000 1.184 2 H N 4.344 123.401 119.070 -0.021 0.000 2.551 2 H HA 0.828 5.358 4.556 -0.043 0.000 0.321 2 H C -0.524 174.785 175.328 -0.031 0.000 1.028 2 H CA -0.314 55.719 56.048 -0.024 0.000 1.215 2 H CB 1.725 31.477 29.762 -0.017 0.000 1.414 2 H HN 0.775 nan 8.280 nan 0.000 0.480 3 L N 2.610 123.860 121.223 0.045 0.000 2.346 3 L HA 0.362 4.677 4.340 -0.042 0.000 0.276 3 L C 0.315 177.199 176.870 0.023 0.000 1.006 3 L CA -0.994 53.849 54.840 0.005 0.000 0.817 3 L CB 1.871 43.897 42.059 -0.055 0.000 1.272 3 L HN 0.649 nan 8.230 nan 0.000 0.421 4 S N 0.352 116.059 115.700 0.012 0.000 2.572 4 S HA -0.026 4.419 4.470 -0.042 0.000 0.267 4 S C 1.322 175.919 174.600 -0.006 0.000 1.361 4 S CA -0.007 58.197 58.200 0.007 0.000 1.009 4 S CB 1.166 64.365 63.200 -0.001 0.000 0.888 4 S HN 0.793 nan 8.310 nan 0.000 0.553 5 S N 0.439 116.137 115.700 -0.004 0.000 2.399 5 S HA -0.196 4.249 4.470 -0.042 0.000 0.231 5 S C 1.577 176.168 174.600 -0.015 0.000 1.022 5 S CA 1.292 59.486 58.200 -0.010 0.000 0.983 5 S CB -0.774 62.422 63.200 -0.006 0.000 0.803 5 S HN 0.849 nan 8.310 nan 0.000 0.480 6 E N 1.154 121.346 120.200 -0.013 0.000 2.072 6 E HA -0.114 4.211 4.350 -0.042 0.000 0.191 6 E C 2.202 178.789 176.600 -0.023 0.000 0.985 6 E CA 1.350 57.742 56.400 -0.015 0.000 0.801 6 E CB -0.095 29.598 29.700 -0.012 0.000 0.750 6 E HN 0.726 nan 8.360 nan 0.000 0.452 7 E N 0.375 120.557 120.200 -0.029 0.000 2.051 7 E HA -0.213 4.112 4.350 -0.042 0.000 0.192 7 E C 2.064 178.623 176.600 -0.068 0.000 0.991 7 E CA 0.877 57.249 56.400 -0.047 0.000 0.799 7 E CB -0.032 29.639 29.700 -0.049 0.000 0.748 7 E HN 0.073 nan 8.360 nan 0.000 0.449 8 K N 0.541 120.904 120.400 -0.062 0.000 2.063 8 K HA -0.152 4.142 4.320 -0.042 0.000 0.208 8 K C 2.280 178.849 176.600 -0.052 0.000 1.048 8 K CA 1.544 57.787 56.287 -0.074 0.000 0.928 8 K CB 0.023 32.487 32.500 -0.060 0.000 0.713 8 K HN -0.014 nan 8.250 nan 0.000 0.442 9 S N 0.506 116.189 115.700 -0.029 0.000 2.383 9 S HA -0.115 4.329 4.470 -0.042 0.000 0.227 9 S C 2.036 176.638 174.600 0.004 0.000 1.026 9 S CA 1.069 59.264 58.200 -0.009 0.000 0.981 9 S CB -0.176 63.021 63.200 -0.005 0.000 0.818 9 S HN 0.468 nan 8.310 nan 0.000 0.472 10 A N 1.457 124.275 122.820 -0.003 0.000 1.877 10 A HA -0.049 4.246 4.320 -0.042 0.000 0.216 10 A C 2.369 179.992 177.584 0.064 0.000 1.186 10 A CA 1.574 53.623 52.037 0.019 0.000 0.620 10 A CB -1.039 17.962 19.000 0.002 0.000 0.822 10 A HN 0.326 nan 8.150 nan 0.000 0.443 11 V N 0.627 120.535 119.914 -0.009 0.000 2.287 11 V HA -0.263 3.832 4.120 -0.042 0.000 0.248 11 V C 3.045 179.209 176.094 0.116 0.000 1.053 11 V CA 2.615 64.876 62.300 -0.066 0.000 1.027 11 V CB -1.343 30.247 31.823 -0.389 0.000 0.646 11 V HN 0.863 nan 8.190 nan 0.000 0.447 12 T N -1.518 113.071 114.554 0.058 0.000 2.896 12 T HA -0.021 4.303 4.350 -0.042 0.000 0.263 12 T C 1.957 176.752 174.700 0.158 0.000 1.050 12 T CA 1.201 63.371 62.100 0.116 0.000 1.140 12 T CB -0.422 68.472 68.868 0.044 0.000 0.877 12 T HN 0.440 nan 8.240 nan 0.000 0.457 13 A N 1.523 124.403 122.820 0.099 0.000 1.908 13 A HA 0.058 4.353 4.320 -0.042 0.000 0.218 13 A C 2.321 179.941 177.584 0.060 0.000 1.181 13 A CA 1.735 53.814 52.037 0.069 0.000 0.627 13 A CB -0.940 18.081 19.000 0.036 0.000 0.818 13 A HN 0.484 nan 8.150 nan 0.000 0.445 14 L N -1.698 119.579 121.223 0.089 0.000 2.131 14 L HA -0.025 4.290 4.340 -0.042 0.000 0.206 14 L C 2.259 179.141 176.870 0.020 0.000 1.087 14 L CA 1.426 56.231 54.840 -0.058 0.000 0.767 14 L CB -0.436 41.623 42.059 0.000 0.000 0.917 14 L HN 0.677 nan 8.230 nan 0.000 0.441 15 W N 0.364 121.704 121.300 0.066 0.000 2.374 15 W HA -0.124 4.510 4.660 -0.043 0.000 0.288 15 W C 1.887 178.448 176.519 0.071 0.000 1.218 15 W CA 1.238 58.648 57.345 0.107 0.000 1.245 15 W CB -0.275 29.280 29.460 0.159 0.000 1.126 15 W HN 0.379 nan 8.180 nan 0.000 0.545 16 G N 0.679 109.579 108.800 0.166 0.000 2.479 16 G HA2 -0.275 3.660 3.960 -0.042 0.000 0.220 16 G HA3 -0.275 3.660 3.960 -0.042 0.000 0.220 16 G C 1.473 176.377 174.900 0.007 0.000 1.115 16 G CA 0.640 45.785 45.100 0.076 0.000 0.757 16 G HN 0.262 nan 8.290 nan 0.000 0.560 17 K N -0.196 120.205 120.400 0.001 0.000 2.404 17 K HA 0.208 4.502 4.320 -0.042 0.000 0.194 17 K C 0.196 176.870 176.600 0.124 0.000 1.023 17 K CA -0.307 56.028 56.287 0.079 0.000 1.094 17 K CB 0.902 33.481 32.500 0.131 0.000 0.841 17 K HN 0.119 nan 8.250 nan 0.000 0.523 18 V N 3.128 123.002 119.914 -0.066 0.000 2.572 18 V HA -0.037 4.057 4.120 -0.042 0.000 0.291 18 V C 0.440 176.412 176.094 -0.203 0.000 1.039 18 V CA -0.482 61.700 62.300 -0.195 0.000 1.055 18 V CB 0.689 32.090 31.823 -0.704 0.000 0.969 18 V HN 0.261 nan 8.190 nan 0.000 0.482 19 N N 4.485 123.087 118.700 -0.164 0.000 2.421 19 N HA -0.002 4.713 4.740 -0.042 0.000 0.260 19 N C 0.892 176.305 175.510 -0.162 0.000 1.173 19 N CA 0.218 53.193 53.050 -0.126 0.000 0.960 19 N CB 1.312 39.754 38.487 -0.076 0.000 1.273 19 N HN 0.601 nan 8.380 nan 0.000 0.497 20 V N 2.880 122.706 119.914 -0.146 0.000 2.720 20 V HA -0.114 3.981 4.120 -0.042 0.000 0.256 20 V C 1.771 177.829 176.094 -0.061 0.000 1.082 20 V CA 1.645 63.879 62.300 -0.110 0.000 1.101 20 V CB -0.293 31.494 31.823 -0.059 0.000 0.693 20 V HN 0.464 nan 8.190 nan 0.000 0.479 21 E N 0.427 120.595 120.200 -0.053 0.000 2.110 21 E HA -0.133 4.192 4.350 -0.042 0.000 0.193 21 E C 2.189 178.765 176.600 -0.041 0.000 0.988 21 E CA 1.854 58.232 56.400 -0.036 0.000 0.804 21 E CB -0.034 29.648 29.700 -0.029 0.000 0.745 21 E HN 0.777 nan 8.360 nan 0.000 0.458 22 E N -1.401 118.763 120.200 -0.059 0.000 2.367 22 E HA 0.086 4.410 4.350 -0.042 0.000 0.204 22 E C 2.151 178.700 176.600 -0.085 0.000 0.840 22 E CA 0.332 56.703 56.400 -0.047 0.000 1.051 22 E CB -0.083 29.612 29.700 -0.008 0.000 1.051 22 E HN 0.077 nan 8.360 nan 0.000 0.509 23 V N 1.673 121.479 119.914 -0.180 0.000 2.332 23 V HA -0.202 3.893 4.120 -0.042 0.000 0.248 23 V C 2.404 178.405 176.094 -0.156 0.000 1.055 23 V CA 2.260 64.388 62.300 -0.285 0.000 1.038 23 V CB -1.143 30.413 31.823 -0.446 0.000 0.651 23 V HN 0.321 nan 8.190 nan 0.000 0.450 24 G N 0.200 108.946 108.800 -0.090 0.000 2.476 24 G HA2 -0.206 3.729 3.960 -0.042 0.000 0.218 24 G HA3 -0.206 3.729 3.960 -0.042 0.000 0.218 24 G C 1.630 176.526 174.900 -0.007 0.000 1.164 24 G CA 1.034 46.124 45.100 -0.016 0.000 0.768 24 G HN 0.597 nan 8.290 nan 0.000 0.560 25 G N -0.053 108.738 108.800 -0.016 0.000 2.422 25 G HA2 -0.101 3.834 3.960 -0.042 0.000 0.218 25 G HA3 -0.101 3.834 3.960 -0.042 0.000 0.218 25 G C 1.633 176.519 174.900 -0.023 0.000 1.140 25 G CA 0.990 46.085 45.100 -0.008 0.000 0.775 25 G HN 0.409 nan 8.290 nan 0.000 0.545 26 E N 0.545 120.721 120.200 -0.039 0.000 2.072 26 E HA -0.061 4.264 4.350 -0.042 0.000 0.191 26 E C 2.944 179.509 176.600 -0.059 0.000 0.985 26 E CA 0.958 57.330 56.400 -0.048 0.000 0.801 26 E CB -0.165 29.515 29.700 -0.033 0.000 0.750 26 E HN 0.352 nan 8.360 nan 0.000 0.452 27 A N 1.090 123.875 122.820 -0.057 0.000 1.873 27 A HA -0.152 4.142 4.320 -0.042 0.000 0.215 27 A C 2.192 179.776 177.584 0.000 0.000 1.186 27 A CA 1.014 53.030 52.037 -0.034 0.000 0.616 27 A CB -0.606 18.374 19.000 -0.033 0.000 0.823 27 A HN 0.238 nan 8.150 nan 0.000 0.442 28 L N 0.191 121.423 121.223 0.014 0.000 2.046 28 L HA -0.024 4.291 4.340 -0.042 0.000 0.208 28 L C 2.448 179.288 176.870 -0.051 0.000 1.077 28 L CA 2.255 57.097 54.840 0.003 0.000 0.747 28 L CB -1.087 40.984 42.059 0.020 0.000 0.896 28 L HN 0.329 nan 8.230 nan 0.000 0.432 29 G N -0.827 107.945 108.800 -0.046 0.000 2.491 29 G HA2 -0.312 3.622 3.960 -0.042 0.000 0.218 29 G HA3 -0.312 3.622 3.960 -0.042 0.000 0.218 29 G C 1.780 176.637 174.900 -0.071 0.000 1.180 29 G CA 0.953 46.019 45.100 -0.058 0.000 0.774 29 G HN 0.384 nan 8.290 nan 0.000 0.562 30 R N -0.547 119.909 120.500 -0.072 0.000 2.096 30 R HA 0.002 4.316 4.340 -0.042 0.000 0.235 30 R C 2.531 178.774 176.300 -0.094 0.000 1.127 30 R CA 1.096 57.139 56.100 -0.095 0.000 0.968 30 R CB -0.514 29.727 30.300 -0.100 0.000 0.861 30 R HN 0.381 nan 8.270 nan 0.000 0.440 31 L N 1.070 122.280 121.223 -0.022 0.000 2.043 31 L HA -0.191 4.124 4.340 -0.042 0.000 0.212 31 L C 1.869 178.719 176.870 -0.033 0.000 1.075 31 L CA 1.762 56.636 54.840 0.057 0.000 0.752 31 L CB -0.241 41.877 42.059 0.099 0.000 0.891 31 L HN 0.149 nan 8.230 nan 0.000 0.432 32 L N -2.017 119.163 121.223 -0.071 0.000 2.156 32 L HA -0.126 4.189 4.340 -0.042 0.000 0.208 32 L C 2.306 179.106 176.870 -0.116 0.000 1.095 32 L CA 0.522 55.311 54.840 -0.085 0.000 0.770 32 L CB -0.454 41.554 42.059 -0.084 0.000 0.914 32 L HN 0.122 nan 8.230 nan 0.000 0.439 33 V N -0.882 118.954 119.914 -0.130 0.000 2.323 33 V HA -0.178 3.916 4.120 -0.042 0.000 0.244 33 V C 2.292 178.251 176.094 -0.225 0.000 1.041 33 V CA 1.314 63.529 62.300 -0.143 0.000 1.025 33 V CB 0.015 31.765 31.823 -0.122 0.000 0.656 33 V HN 0.172 nan 8.190 nan 0.000 0.451 34 V N -1.523 118.180 119.914 -0.352 0.000 2.548 34 V HA -0.091 4.004 4.120 -0.042 0.000 0.249 34 V C 0.678 176.258 176.094 -0.858 0.000 1.055 34 V CA 1.190 63.114 62.300 -0.627 0.000 1.065 34 V CB -0.595 30.738 31.823 -0.817 0.000 0.681 34 V HN 0.613 nan 8.190 nan 0.000 0.462 35 Y N -0.505 119.562 120.300 -0.388 0.000 2.658 35 Y HA 0.410 4.949 4.550 -0.019 0.000 0.362 35 Y C -1.980 173.341 175.900 -0.964 0.000 1.017 35 Y CA -3.162 54.371 58.100 -0.945 0.000 1.134 35 Y CB 0.384 38.249 38.460 -0.992 0.000 1.144 35 Y HN 0.171 nan 8.280 nan 0.000 0.655 36 P HA -0.151 nan 4.420 nan 0.000 0.225 36 P C 1.279 178.567 177.300 -0.021 0.000 1.148 36 P CA 1.315 64.336 63.100 -0.132 0.000 0.779 36 P CB -0.073 31.631 31.700 0.006 0.000 0.780 37 W N 0.555 121.933 121.300 0.131 0.000 2.392 37 W HA -0.145 4.495 4.660 -0.034 0.000 0.279 37 W C 1.652 178.270 176.519 0.165 0.000 1.225 37 W CA 1.605 59.015 57.345 0.109 0.000 1.233 37 W CB -2.582 26.935 29.460 0.096 0.000 1.122 37 W HN -0.052 nan 8.180 nan 0.000 0.561 38 T N -1.288 113.171 114.554 -0.158 0.000 2.929 38 T HA -0.228 4.097 4.350 -0.042 0.000 0.271 38 T C 1.538 176.451 174.700 0.355 0.000 1.085 38 T CA 1.651 63.883 62.100 0.220 0.000 1.125 38 T CB -0.650 68.282 68.868 0.107 0.000 0.874 38 T HN 0.481 nan 8.240 nan 0.000 0.494 39 Q N 0.449 120.355 119.800 0.176 0.000 2.234 39 Q HA -0.054 4.261 4.340 -0.042 0.000 0.206 39 Q C 2.472 178.549 176.000 0.127 0.000 0.980 39 Q CA 1.153 57.060 55.803 0.172 0.000 0.869 39 Q CB -0.268 28.518 28.738 0.080 0.000 0.912 39 Q HN 0.555 nan 8.270 nan 0.000 0.436 40 R N -0.100 120.418 120.500 0.029 0.000 2.148 40 R HA -0.112 4.202 4.340 -0.042 0.000 0.227 40 R C 1.267 177.396 176.300 -0.285 0.000 1.103 40 R CA 0.962 56.971 56.100 -0.152 0.000 0.983 40 R CB 0.026 30.166 30.300 -0.266 0.000 0.874 40 R HN 0.202 nan 8.270 nan 0.000 0.451 41 F N -1.196 118.683 119.950 -0.118 0.000 2.604 41 F HA 0.003 4.501 4.527 -0.049 0.000 0.298 41 F C 0.606 175.981 175.800 -0.708 0.000 1.131 41 F CA 0.730 58.474 58.000 -0.426 0.000 1.457 41 F CB 0.308 38.956 39.000 -0.587 0.000 1.095 41 F HN -0.050 nan 8.300 nan 0.000 0.574 42 F N -0.992 118.873 119.950 -0.142 0.000 2.814 42 F HA 0.217 4.716 4.527 -0.046 0.000 0.326 42 F C 1.373 176.992 175.800 -0.301 0.000 1.159 42 F CA -0.643 57.073 58.000 -0.473 0.000 1.234 42 F CB -0.462 38.173 39.000 -0.609 0.000 1.016 42 F HN -0.107 nan 8.300 nan 0.000 0.510 43 E N 0.204 120.383 120.200 -0.035 0.000 2.153 43 E HA -0.175 4.150 4.350 -0.042 0.000 0.194 43 E C 2.155 178.799 176.600 0.073 0.000 0.988 43 E CA 1.522 57.935 56.400 0.022 0.000 0.811 43 E CB -0.050 29.645 29.700 -0.007 0.000 0.746 43 E HN 0.370 nan 8.360 nan 0.000 0.466 44 S N 0.284 116.026 115.700 0.071 0.000 2.537 44 S HA -0.109 4.336 4.470 -0.042 0.000 0.240 44 S C 1.348 176.166 174.600 0.363 0.000 0.981 44 S CA 0.507 58.810 58.200 0.172 0.000 0.948 44 S CB -0.257 63.042 63.200 0.165 0.000 0.759 44 S HN 0.112 nan 8.310 nan 0.000 0.531 45 F N 2.405 122.411 119.950 0.094 0.000 2.789 45 F HA 0.427 4.931 4.527 -0.039 0.000 0.300 45 F C 1.890 177.721 175.800 0.051 0.000 1.132 45 F CA -0.440 57.607 58.000 0.079 0.000 1.404 45 F CB -0.570 38.485 39.000 0.092 0.000 1.114 45 F HN 0.507 nan 8.300 nan 0.000 0.584 46 G N 0.195 109.130 108.800 0.225 0.000 2.445 46 G HA2 -0.221 3.714 3.960 -0.042 0.000 0.212 46 G HA3 -0.221 3.714 3.960 -0.042 0.000 0.212 46 G C -0.989 173.976 174.900 0.107 0.000 1.217 46 G CA -0.472 44.705 45.100 0.129 0.000 1.002 46 G HN 0.163 nan 8.290 nan 0.000 0.574 47 D N 0.800 121.245 120.400 0.075 0.000 2.339 47 D HA 0.485 5.100 4.640 -0.042 0.000 0.256 47 D C 1.171 177.506 176.300 0.058 0.000 1.214 47 D CA 0.032 54.066 54.000 0.056 0.000 0.877 47 D CB 0.217 41.040 40.800 0.038 0.000 1.111 47 D HN 0.501 nan 8.370 nan 0.000 0.478 48 L N 3.082 124.338 121.223 0.055 0.000 3.141 48 L HA 0.166 4.480 4.340 -0.042 0.000 0.267 48 L C 1.309 178.194 176.870 0.026 0.000 1.281 48 L CA -0.284 54.583 54.840 0.044 0.000 1.037 48 L CB 0.169 42.262 42.059 0.057 0.000 1.407 48 L HN 0.375 nan 8.230 nan 0.000 0.566 49 S N -1.445 114.268 115.700 0.023 0.000 2.710 49 S HA 0.200 4.644 4.470 -0.042 0.000 0.224 49 S C 0.537 175.141 174.600 0.007 0.000 0.948 49 S CA 0.095 58.304 58.200 0.016 0.000 0.949 49 S CB -0.167 63.043 63.200 0.017 0.000 0.778 49 S HN 0.449 nan 8.310 nan 0.000 0.498 50 S N -1.388 114.313 115.700 0.002 0.000 2.587 50 S HA 0.731 5.176 4.470 -0.042 0.000 0.269 50 S C 0.726 175.317 174.600 -0.015 0.000 1.154 50 S CA -0.370 57.826 58.200 -0.007 0.000 0.824 50 S CB 0.701 63.898 63.200 -0.005 0.000 1.118 50 S HN 0.500 nan 8.310 nan 0.000 0.462 51 A N 1.944 124.750 122.820 -0.024 0.000 1.883 51 A HA -0.119 4.175 4.320 -0.042 0.000 0.217 51 A C 2.022 179.589 177.584 -0.028 0.000 1.186 51 A CA 1.974 53.990 52.037 -0.034 0.000 0.624 51 A CB -1.516 17.459 19.000 -0.041 0.000 0.822 51 A HN 0.921 nan 8.150 nan 0.000 0.444 52 N N 0.085 118.773 118.700 -0.021 0.000 2.069 52 N HA -0.163 4.552 4.740 -0.042 0.000 0.191 52 N C 1.950 177.453 175.510 -0.012 0.000 1.031 52 N CA 1.462 54.501 53.050 -0.017 0.000 0.852 52 N CB -0.208 38.271 38.487 -0.014 0.000 1.018 52 N HN 0.398 nan 8.380 nan 0.000 0.423 53 A N 0.767 123.583 122.820 -0.006 0.000 1.933 53 A HA -0.050 4.245 4.320 -0.042 0.000 0.218 53 A C 2.460 180.048 177.584 0.006 0.000 1.175 53 A CA 1.120 53.159 52.037 0.003 0.000 0.628 53 A CB -0.668 18.338 19.000 0.010 0.000 0.814 53 A HN 0.206 nan 8.150 nan 0.000 0.444 54 V N 0.047 119.961 119.914 0.000 0.000 2.261 54 V HA -0.283 3.812 4.120 -0.042 0.000 0.246 54 V C 2.653 178.742 176.094 -0.009 0.000 1.047 54 V CA 2.079 64.379 62.300 -0.001 0.000 1.015 54 V CB -0.657 31.155 31.823 -0.019 0.000 0.642 54 V HN 0.514 nan 8.190 nan 0.000 0.446 55 M N 1.661 121.249 119.600 -0.020 0.000 2.319 55 M HA -0.052 4.402 4.480 -0.042 0.000 0.265 55 M C 1.836 178.124 176.300 -0.019 0.000 1.068 55 M CA 1.422 56.707 55.300 -0.025 0.000 1.118 55 M CB -1.547 31.033 32.600 -0.033 0.000 1.395 55 M HN 0.734 nan 8.290 nan 0.000 0.435 56 N N 0.034 118.725 118.700 -0.015 0.000 2.336 56 N HA -0.064 4.650 4.740 -0.042 0.000 0.189 56 N C 0.287 175.788 175.510 -0.015 0.000 1.113 56 N CA 0.079 53.120 53.050 -0.015 0.000 0.858 56 N CB -0.609 37.870 38.487 -0.013 0.000 0.970 56 N HN 0.169 nan 8.380 nan 0.000 0.471 57 N N 2.408 121.102 118.700 -0.009 0.000 2.438 57 N HA 0.046 4.761 4.740 -0.042 0.000 0.267 57 N C -1.458 174.025 175.510 -0.043 0.000 1.222 57 N CA -1.151 51.891 53.050 -0.013 0.000 0.930 57 N CB 1.148 39.647 38.487 0.020 0.000 1.083 57 N HN 0.109 nan 8.380 nan 0.000 0.476 58 P HA -0.113 nan 4.420 nan 0.000 0.222 58 P C 0.682 177.899 177.300 -0.138 0.000 1.147 58 P CA 1.149 64.203 63.100 -0.077 0.000 0.790 58 P CB 0.528 32.187 31.700 -0.068 0.000 0.780 59 K N -0.289 119.963 120.400 -0.247 0.000 2.103 59 K HA -0.015 4.280 4.320 -0.042 0.000 0.204 59 K C 2.121 178.439 176.600 -0.470 0.000 1.052 59 K CA 0.722 56.684 56.287 -0.542 0.000 0.945 59 K CB -0.440 31.455 32.500 -1.008 0.000 0.722 59 K HN -0.037 nan 8.250 nan 0.000 0.443 60 V N 2.125 121.932 119.914 -0.177 0.000 2.287 60 V HA -0.300 3.795 4.120 -0.042 0.000 0.248 60 V C 2.054 178.170 176.094 0.038 0.000 1.053 60 V CA 1.802 64.136 62.300 0.056 0.000 1.027 60 V CB -0.376 31.481 31.823 0.056 0.000 0.646 60 V HN 0.311 nan 8.190 nan 0.000 0.447 61 K N 0.184 120.576 120.400 -0.013 0.000 2.026 61 K HA -0.118 4.177 4.320 -0.042 0.000 0.208 61 K C 2.351 178.952 176.600 0.003 0.000 1.048 61 K CA 1.479 57.762 56.287 -0.007 0.000 0.929 61 K CB -0.471 32.015 32.500 -0.022 0.000 0.713 61 K HN 0.466 nan 8.250 nan 0.000 0.439 62 A N 1.144 123.954 122.820 -0.018 0.000 1.883 62 A HA -0.243 4.051 4.320 -0.042 0.000 0.217 62 A C 1.985 179.602 177.584 0.054 0.000 1.186 62 A CA 1.911 53.946 52.037 -0.002 0.000 0.624 62 A CB -0.842 18.137 19.000 -0.035 0.000 0.822 62 A HN 0.367 nan 8.150 nan 0.000 0.444 63 H N -0.473 118.615 119.070 0.030 0.000 2.353 63 H HA -0.034 4.495 4.556 -0.044 0.000 0.300 63 H C 2.209 177.623 175.328 0.143 0.000 1.090 63 H CA 1.866 58.008 56.048 0.157 0.000 1.327 63 H CB -0.522 29.454 29.762 0.356 0.000 1.383 63 H HN 0.374 nan 8.280 nan 0.000 0.508 64 G N 0.201 109.054 108.800 0.088 0.000 2.442 64 G HA2 -0.324 3.610 3.960 -0.042 0.000 0.219 64 G HA3 -0.324 3.610 3.960 -0.042 0.000 0.219 64 G C 1.703 176.616 174.900 0.022 0.000 1.141 64 G CA 0.834 45.964 45.100 0.050 0.000 0.763 64 G HN 0.415 nan 8.290 nan 0.000 0.554 65 K N 0.400 120.805 120.400 0.009 0.000 2.063 65 K HA -0.095 4.199 4.320 -0.042 0.000 0.208 65 K C 2.506 179.121 176.600 0.024 0.000 1.048 65 K CA 1.410 57.706 56.287 0.016 0.000 0.928 65 K CB -0.144 32.361 32.500 0.009 0.000 0.713 65 K HN 0.223 nan 8.250 nan 0.000 0.442 66 K N 0.045 120.425 120.400 -0.033 0.000 2.057 66 K HA -0.106 4.189 4.320 -0.042 0.000 0.207 66 K C 2.004 178.602 176.600 -0.004 0.000 1.049 66 K CA 1.431 57.693 56.287 -0.043 0.000 0.931 66 K CB -0.066 32.361 32.500 -0.122 0.000 0.714 66 K HN -0.020 nan 8.250 nan 0.000 0.440 67 V N 1.688 121.577 119.914 -0.042 0.000 2.282 67 V HA -0.270 3.825 4.120 -0.042 0.000 0.249 67 V C 2.241 178.521 176.094 0.310 0.000 1.057 67 V CA 1.654 64.034 62.300 0.133 0.000 1.032 67 V CB -0.431 31.500 31.823 0.180 0.000 0.645 67 V HN 0.241 nan 8.190 nan 0.000 0.447 68 L N 0.225 121.620 121.223 0.287 0.000 2.093 68 L HA -0.073 4.241 4.340 -0.042 0.000 0.208 68 L C 2.516 179.635 176.870 0.415 0.000 1.085 68 L CA 1.985 57.067 54.840 0.404 0.000 0.755 68 L CB -0.731 41.469 42.059 0.236 0.000 0.904 68 L HN 0.263 nan 8.230 nan 0.000 0.435 69 A N -0.765 122.205 122.820 0.251 0.000 1.940 69 A HA -0.193 4.102 4.320 -0.042 0.000 0.219 69 A C 2.425 180.120 177.584 0.185 0.000 1.176 69 A CA 1.780 53.938 52.037 0.202 0.000 0.631 69 A CB -0.957 18.112 19.000 0.115 0.000 0.814 69 A HN 0.506 nan 8.150 nan 0.000 0.446 70 A N -1.234 121.693 122.820 0.178 0.000 1.873 70 A HA 0.038 4.333 4.320 -0.042 0.000 0.215 70 A C 1.937 179.637 177.584 0.193 0.000 1.186 70 A CA 1.398 53.511 52.037 0.127 0.000 0.616 70 A CB -0.743 18.345 19.000 0.146 0.000 0.823 70 A HN 0.438 nan 8.150 nan 0.000 0.442 71 F N 0.869 120.954 119.950 0.224 0.000 2.120 71 F HA -0.197 4.302 4.527 -0.047 0.000 0.300 71 F C 2.896 178.681 175.800 -0.025 0.000 1.095 71 F CA 1.811 59.893 58.000 0.138 0.000 1.249 71 F CB -0.433 38.644 39.000 0.128 0.000 0.995 71 F HN 0.157 nan 8.300 nan 0.000 0.480 72 S N -0.440 115.433 115.700 0.287 0.000 2.353 72 S HA -0.209 4.235 4.470 -0.042 0.000 0.222 72 S C 2.035 176.660 174.600 0.040 0.000 1.035 72 S CA 1.350 59.647 58.200 0.161 0.000 1.025 72 S CB -0.304 63.124 63.200 0.380 0.000 0.902 72 S HN 0.317 nan 8.310 nan 0.000 0.440 73 E N 0.711 120.946 120.200 0.059 0.000 2.070 73 E HA -0.143 4.182 4.350 -0.042 0.000 0.197 73 E C 2.320 178.926 176.600 0.009 0.000 1.004 73 E CA 1.290 57.698 56.400 0.013 0.000 0.805 73 E CB -0.929 28.731 29.700 -0.066 0.000 0.744 73 E HN 0.551 nan 8.360 nan 0.000 0.451 74 G N 1.150 109.949 108.800 -0.003 0.000 2.469 74 G HA2 -0.247 3.687 3.960 -0.042 0.000 0.220 74 G HA3 -0.247 3.687 3.960 -0.042 0.000 0.220 74 G C 1.741 176.650 174.900 0.015 0.000 1.136 74 G CA 0.731 45.897 45.100 0.110 0.000 0.759 74 G HN 0.210 nan 8.290 nan 0.000 0.562 75 L N 0.654 121.820 121.223 -0.095 0.000 2.201 75 L HA -0.028 4.286 4.340 -0.042 0.000 0.212 75 L C 2.691 179.446 176.870 -0.191 0.000 1.105 75 L CA 0.934 55.656 54.840 -0.197 0.000 0.775 75 L CB -0.095 41.747 42.059 -0.362 0.000 0.913 75 L HN 0.144 nan 8.230 nan 0.000 0.440 76 S N -2.002 113.557 115.700 -0.234 0.000 2.603 76 S HA 0.032 4.477 4.470 -0.042 0.000 0.220 76 S C 0.537 174.748 174.600 -0.647 0.000 0.967 76 S CA 0.280 58.225 58.200 -0.426 0.000 0.920 76 S CB -0.110 62.783 63.200 -0.513 0.000 0.773 76 S HN 0.396 nan 8.310 nan 0.000 0.529 77 H N -0.160 118.859 119.070 -0.086 0.000 3.064 77 H HA 0.287 4.817 4.556 -0.043 0.000 0.232 77 H C 0.731 176.010 175.328 -0.081 0.000 1.308 77 H CA -0.302 55.694 56.048 -0.086 0.000 1.010 77 H CB -0.297 29.400 29.762 -0.107 0.000 2.408 77 H HN 0.220 nan 8.280 nan 0.000 0.599 78 L N 0.469 121.675 121.223 -0.029 0.000 2.191 78 L HA -0.166 4.149 4.340 -0.042 0.000 0.212 78 L C 1.516 178.316 176.870 -0.116 0.000 1.103 78 L CA 1.706 56.501 54.840 -0.075 0.000 0.769 78 L CB -0.044 41.937 42.059 -0.131 0.000 0.908 78 L HN 0.236 nan 8.230 nan 0.000 0.438 79 D N -2.659 117.677 120.400 -0.106 0.000 2.328 79 D HA -0.061 4.554 4.640 -0.042 0.000 0.221 79 D C 0.588 176.854 176.300 -0.056 0.000 1.072 79 D CA 0.126 54.047 54.000 -0.132 0.000 0.850 79 D CB -0.181 40.553 40.800 -0.110 0.000 0.922 79 D HN 0.091 nan 8.370 nan 0.000 0.516 80 N N 0.197 118.881 118.700 -0.028 0.000 2.651 80 N HA 0.150 4.865 4.740 -0.042 0.000 0.277 80 N C 0.258 175.754 175.510 -0.024 0.000 1.787 80 N CA -0.186 52.843 53.050 -0.035 0.000 0.818 80 N CB 0.026 38.485 38.487 -0.047 0.000 1.316 80 N HN 0.010 nan 8.380 nan 0.000 0.503 81 L N 0.049 121.277 121.223 0.009 0.000 2.109 81 L HA -0.000 4.314 4.340 -0.042 0.000 0.207 81 L C 1.800 178.743 176.870 0.122 0.000 1.086 81 L CA 0.826 55.738 54.840 0.120 0.000 0.760 81 L CB -0.047 42.073 42.059 0.101 0.000 0.910 81 L HN 0.184 nan 8.230 nan 0.000 0.437 82 K N 0.364 120.748 120.400 -0.026 0.000 2.063 82 K HA -0.133 4.162 4.320 -0.042 0.000 0.208 82 K C 1.968 178.513 176.600 -0.091 0.000 1.048 82 K CA 1.511 57.725 56.287 -0.121 0.000 0.928 82 K CB -0.622 31.700 32.500 -0.295 0.000 0.713 82 K HN 0.345 nan 8.250 nan 0.000 0.442 83 G N -1.138 107.604 108.800 -0.097 0.000 2.539 83 G HA2 -0.119 3.816 3.960 -0.042 0.000 0.215 83 G HA3 -0.119 3.816 3.960 -0.042 0.000 0.215 83 G C 1.363 176.172 174.900 -0.151 0.000 1.141 83 G CA 0.712 45.747 45.100 -0.109 0.000 0.806 83 G HN 0.232 nan 8.290 nan 0.000 0.533 84 T N 1.121 115.553 114.554 -0.203 0.000 2.746 84 T HA -0.074 4.250 4.350 -0.042 0.000 0.267 84 T C 1.540 175.968 174.700 -0.455 0.000 1.039 84 T CA 0.816 62.686 62.100 -0.384 0.000 1.142 84 T CB -0.290 68.287 68.868 -0.485 0.000 0.866 84 T HN 0.239 nan 8.240 nan 0.000 0.444 85 F N 0.814 120.677 119.950 -0.144 0.000 2.660 85 F HA 0.521 5.027 4.527 -0.035 0.000 0.302 85 F C 2.030 177.761 175.800 -0.116 0.000 1.103 85 F CA -0.629 57.284 58.000 -0.145 0.000 1.340 85 F CB -0.512 38.370 39.000 -0.197 0.000 1.048 85 F HN 0.091 nan 8.300 nan 0.000 0.551 86 A N 0.566 123.399 122.820 0.020 0.000 1.883 86 A HA -0.236 4.059 4.320 -0.042 0.000 0.217 86 A C 2.362 179.951 177.584 0.009 0.000 1.186 86 A CA 1.742 53.790 52.037 0.017 0.000 0.624 86 A CB -0.450 18.544 19.000 -0.010 0.000 0.822 86 A HN 0.312 nan 8.150 nan 0.000 0.444 87 K N -0.665 119.727 120.400 -0.013 0.000 2.057 87 K HA -0.038 4.257 4.320 -0.042 0.000 0.207 87 K C 1.869 178.481 176.600 0.019 0.000 1.049 87 K CA 1.438 57.718 56.287 -0.011 0.000 0.931 87 K CB -0.326 32.157 32.500 -0.028 0.000 0.714 87 K HN 0.490 nan 8.250 nan 0.000 0.440 88 L N 0.117 121.376 121.223 0.060 0.000 2.156 88 L HA -0.139 4.175 4.340 -0.042 0.000 0.208 88 L C 2.561 179.524 176.870 0.156 0.000 1.095 88 L CA 0.714 55.644 54.840 0.151 0.000 0.770 88 L CB -0.331 41.860 42.059 0.220 0.000 0.914 88 L HN 0.207 nan 8.230 nan 0.000 0.439 89 S N 0.083 115.805 115.700 0.036 0.000 2.368 89 S HA -0.248 4.196 4.470 -0.042 0.000 0.224 89 S C 1.937 176.505 174.600 -0.054 0.000 1.029 89 S CA 1.719 59.888 58.200 -0.051 0.000 0.988 89 S CB -0.053 63.115 63.200 -0.053 0.000 0.838 89 S HN 0.566 nan 8.310 nan 0.000 0.462 90 E N 0.395 120.571 120.200 -0.041 0.000 2.051 90 E HA -0.197 4.128 4.350 -0.042 0.000 0.192 90 E C 2.173 178.731 176.600 -0.070 0.000 0.991 90 E CA 1.572 57.932 56.400 -0.065 0.000 0.799 90 E CB -0.537 29.137 29.700 -0.044 0.000 0.748 90 E HN 0.495 nan 8.360 nan 0.000 0.449 91 L N 0.713 121.904 121.223 -0.052 0.000 1.989 91 L HA -0.205 4.109 4.340 -0.042 0.000 0.211 91 L C 2.100 178.877 176.870 -0.155 0.000 1.071 91 L CA 2.404 57.175 54.840 -0.115 0.000 0.749 91 L CB -0.708 41.264 42.059 -0.145 0.000 0.890 91 L HN 0.220 nan 8.230 nan 0.000 0.431 92 H N -1.792 117.238 119.070 -0.066 0.000 2.395 92 H HA -0.043 4.488 4.556 -0.041 0.000 0.299 92 H C 2.231 177.560 175.328 0.001 0.000 1.070 92 H CA 1.848 57.892 56.048 -0.007 0.000 1.356 92 H CB -0.387 29.424 29.762 0.081 0.000 1.401 92 H HN 0.431 nan 8.280 nan 0.000 0.524 93 C N 0.036 119.342 119.300 0.010 0.000 2.522 93 C HA -0.019 4.415 4.460 -0.042 0.000 0.280 93 C C 2.023 176.910 174.990 -0.172 0.000 1.303 93 C CA 0.549 59.421 59.018 -0.244 0.000 1.709 93 C CB -0.049 27.213 27.740 -0.797 0.000 2.071 93 C HN 0.597 nan 8.230 nan 0.000 0.492 94 D N 0.753 121.052 120.400 -0.168 0.000 2.240 94 D HA -0.022 4.593 4.640 -0.042 0.000 0.206 94 D C 2.076 178.247 176.300 -0.214 0.000 0.963 94 D CA 0.952 54.883 54.000 -0.115 0.000 0.863 94 D CB -0.232 40.522 40.800 -0.077 0.000 0.973 94 D HN 0.548 nan 8.370 nan 0.000 0.501 95 K N -0.077 120.167 120.400 -0.261 0.000 2.214 95 K HA 0.213 4.508 4.320 -0.042 0.000 0.201 95 K C 2.042 178.374 176.600 -0.448 0.000 1.049 95 K CA 0.242 56.355 56.287 -0.290 0.000 0.978 95 K CB 0.451 32.852 32.500 -0.165 0.000 0.842 95 K HN 0.020 nan 8.250 nan 0.000 0.474 96 L N 0.236 121.252 121.223 -0.345 0.000 2.416 96 L HA 0.089 4.404 4.340 -0.042 0.000 0.216 96 L C -0.167 176.691 176.870 -0.021 0.000 1.098 96 L CA 0.075 54.815 54.840 -0.167 0.000 0.840 96 L CB -0.264 41.723 42.059 -0.120 0.000 0.981 96 L HN 0.331 nan 8.230 nan 0.000 0.462 97 H N -1.143 118.037 119.070 0.185 0.000 2.770 97 H HA -0.108 4.421 4.556 -0.045 0.000 0.309 97 H C -0.071 175.427 175.328 0.282 0.000 1.206 97 H CA 0.173 56.373 56.048 0.254 0.000 1.147 97 H CB -2.357 27.529 29.762 0.207 0.000 1.422 97 H HN 0.059 nan 8.280 nan 0.000 0.420 98 V N 1.069 121.113 119.914 0.217 0.000 2.521 98 V HA -0.012 4.082 4.120 -0.042 0.000 0.286 98 V C 1.207 177.291 176.094 -0.017 0.000 1.034 98 V CA 0.087 62.354 62.300 -0.055 0.000 1.045 98 V CB 1.041 32.699 31.823 -0.274 0.000 0.974 98 V HN 0.378 nan 8.190 nan 0.000 0.480 99 D N 7.106 127.456 120.400 -0.083 0.000 2.424 99 D HA 0.149 4.764 4.640 -0.042 0.000 0.244 99 D C -1.206 174.815 176.300 -0.465 0.000 1.134 99 D CA -1.209 52.663 54.000 -0.213 0.000 0.881 99 D CB 1.405 42.127 40.800 -0.130 0.000 1.191 99 D HN 0.294 nan 8.370 nan 0.000 0.445 100 P HA -0.155 nan 4.420 nan 0.000 0.220 100 P C 0.977 178.051 177.300 -0.376 0.000 1.148 100 P CA 0.766 63.537 63.100 -0.548 0.000 0.803 100 P CB 0.178 31.837 31.700 -0.068 0.000 0.782 101 E N 1.044 121.103 120.200 -0.234 0.000 2.187 101 E HA -0.226 4.099 4.350 -0.042 0.000 0.199 101 E C 1.740 178.255 176.600 -0.142 0.000 1.004 101 E CA 1.590 57.909 56.400 -0.135 0.000 0.813 101 E CB -0.924 28.716 29.700 -0.099 0.000 0.736 101 E HN 0.170 nan 8.360 nan 0.000 0.468 102 N N -0.638 117.917 118.700 -0.243 0.000 2.331 102 N HA -0.105 4.610 4.740 -0.042 0.000 0.180 102 N C 1.358 176.808 175.510 -0.099 0.000 1.019 102 N CA 1.005 53.960 53.050 -0.159 0.000 0.881 102 N CB -0.251 38.153 38.487 -0.138 0.000 0.972 102 N HN 0.248 nan 8.380 nan 0.000 0.435 103 F N 1.538 121.483 119.950 -0.007 0.000 2.186 103 F HA 0.035 4.547 4.527 -0.024 0.000 0.299 103 F C 2.546 178.350 175.800 0.006 0.000 1.090 103 F CA 0.429 58.411 58.000 -0.030 0.000 1.307 103 F CB -0.825 38.127 39.000 -0.082 0.000 1.019 103 F HN -0.013 nan 8.300 nan 0.000 0.489 104 R N 0.761 121.353 120.500 0.153 0.000 2.081 104 R HA -0.118 4.197 4.340 -0.042 0.000 0.235 104 R C 2.133 178.476 176.300 0.072 0.000 1.131 104 R CA 1.144 57.308 56.100 0.106 0.000 0.960 104 R CB -0.402 29.936 30.300 0.062 0.000 0.856 104 R HN 0.306 nan 8.270 nan 0.000 0.436 105 L N 0.502 121.725 121.223 -0.000 0.000 2.017 105 L HA -0.210 4.105 4.340 -0.042 0.000 0.208 105 L C 2.479 179.380 176.870 0.051 0.000 1.073 105 L CA 0.721 55.510 54.840 -0.085 0.000 0.745 105 L CB -0.576 41.263 42.059 -0.367 0.000 0.894 105 L HN 0.261 nan 8.230 nan 0.000 0.432 106 L N 0.582 121.870 121.223 0.108 0.000 2.042 106 L HA -0.125 4.189 4.340 -0.042 0.000 0.210 106 L C 2.406 179.394 176.870 0.195 0.000 1.076 106 L CA 2.205 57.151 54.840 0.178 0.000 0.749 106 L CB -1.327 40.872 42.059 0.234 0.000 0.893 106 L HN 0.183 nan 8.230 nan 0.000 0.432 107 G N -0.873 108.066 108.800 0.232 0.000 2.476 107 G HA2 -0.356 3.578 3.960 -0.042 0.000 0.218 107 G HA3 -0.356 3.578 3.960 -0.042 0.000 0.218 107 G C 1.479 176.464 174.900 0.143 0.000 1.164 107 G CA 0.989 46.234 45.100 0.242 0.000 0.768 107 G HN 0.457 nan 8.290 nan 0.000 0.560 108 N N 0.076 118.856 118.700 0.132 0.000 2.188 108 N HA -0.060 4.655 4.740 -0.042 0.000 0.184 108 N C 2.309 177.881 175.510 0.103 0.000 1.018 108 N CA 0.822 53.944 53.050 0.120 0.000 0.858 108 N CB -0.462 38.097 38.487 0.120 0.000 0.989 108 N HN 0.182 nan 8.380 nan 0.000 0.426 109 V N 1.180 121.163 119.914 0.115 0.000 2.343 109 V HA -0.174 3.921 4.120 -0.042 0.000 0.247 109 V C 2.285 178.386 176.094 0.012 0.000 1.051 109 V CA 1.042 63.394 62.300 0.087 0.000 1.036 109 V CB -0.488 31.410 31.823 0.125 0.000 0.654 109 V HN 0.229 nan 8.190 nan 0.000 0.451 110 L N -0.020 121.198 121.223 -0.007 0.000 2.083 110 L HA -0.102 4.213 4.340 -0.042 0.000 0.209 110 L C 2.312 179.105 176.870 -0.128 0.000 1.083 110 L CA 1.862 56.641 54.840 -0.101 0.000 0.752 110 L CB -0.509 41.424 42.059 -0.210 0.000 0.899 110 L HN 0.136 nan 8.230 nan 0.000 0.433 111 V N -0.211 119.671 119.914 -0.052 0.000 2.427 111 V HA -0.252 3.842 4.120 -0.042 0.000 0.248 111 V C 2.504 178.522 176.094 -0.126 0.000 1.051 111 V CA 1.324 63.589 62.300 -0.059 0.000 1.048 111 V CB -0.647 31.265 31.823 0.147 0.000 0.666 111 V HN 0.364 nan 8.190 nan 0.000 0.456 112 I N -0.035 120.512 120.570 -0.039 0.000 2.179 112 I HA -0.167 3.977 4.170 -0.042 0.000 0.242 112 I C 2.452 178.523 176.117 -0.078 0.000 1.088 112 I CA 1.377 62.659 61.300 -0.030 0.000 1.357 112 I CB -1.394 36.607 38.000 0.001 0.000 1.051 112 I HN 0.147 nan 8.210 nan 0.000 0.409 113 V N 0.878 120.725 119.914 -0.111 0.000 2.307 113 V HA -0.236 3.858 4.120 -0.042 0.000 0.245 113 V C 2.652 178.648 176.094 -0.163 0.000 1.045 113 V CA 1.324 63.562 62.300 -0.104 0.000 1.024 113 V CB -0.598 31.137 31.823 -0.148 0.000 0.651 113 V HN 0.315 nan 8.190 nan 0.000 0.449 114 L N 0.098 121.119 121.223 -0.337 0.000 2.043 114 L HA -0.246 4.069 4.340 -0.042 0.000 0.212 114 L C 2.719 179.299 176.870 -0.483 0.000 1.075 114 L CA 2.071 56.636 54.840 -0.458 0.000 0.752 114 L CB -0.815 40.748 42.059 -0.828 0.000 0.891 114 L HN 0.416 nan 8.230 nan 0.000 0.432 115 S N -1.064 114.281 115.700 -0.591 0.000 2.368 115 S HA -0.267 4.178 4.470 -0.042 0.000 0.225 115 S C 2.043 176.636 174.600 -0.011 0.000 1.030 115 S CA 1.497 59.563 58.200 -0.223 0.000 0.999 115 S CB -0.270 62.938 63.200 0.013 0.000 0.844 115 S HN 0.595 nan 8.310 nan 0.000 0.459 116 H N -0.254 118.764 119.070 -0.088 0.000 2.319 116 H HA -0.077 4.454 4.556 -0.041 0.000 0.299 116 H C 2.014 177.288 175.328 -0.090 0.000 1.092 116 H CA 2.527 58.543 56.048 -0.053 0.000 1.302 116 H CB -0.511 29.232 29.762 -0.032 0.000 1.373 116 H HN 0.533 nan 8.280 nan 0.000 0.497 117 H N -1.639 117.276 119.070 -0.258 0.000 2.363 117 H HA 0.007 4.538 4.556 -0.042 0.000 0.301 117 H C 1.396 176.394 175.328 -0.550 0.000 1.074 117 H CA 1.859 57.611 56.048 -0.492 0.000 1.354 117 H CB -0.082 29.246 29.762 -0.723 0.000 1.397 117 H HN 0.347 nan 8.280 nan 0.000 0.516 118 F N -0.652 119.293 119.950 -0.008 0.000 2.714 118 F HA 0.212 4.713 4.527 -0.044 0.000 0.294 118 F C 1.951 177.763 175.800 0.021 0.000 1.120 118 F CA 0.656 58.660 58.000 0.006 0.000 1.398 118 F CB -0.185 38.837 39.000 0.037 0.000 1.120 118 F HN 0.331 nan 8.300 nan 0.000 0.589 119 G N 0.833 109.720 108.800 0.144 0.000 2.611 119 G HA2 -0.464 3.471 3.960 -0.042 0.000 0.301 119 G HA3 -0.464 3.471 3.960 -0.042 0.000 0.301 119 G C 1.292 176.295 174.900 0.172 0.000 1.233 119 G CA 0.620 45.783 45.100 0.106 0.000 0.993 119 G HN 0.280 nan 8.290 nan 0.000 0.553 120 K N 0.702 121.173 120.400 0.117 0.000 2.211 120 K HA -0.130 4.164 4.320 -0.042 0.000 0.204 120 K C 2.425 179.095 176.600 0.115 0.000 1.047 120 K CA 2.048 58.395 56.287 0.100 0.000 0.935 120 K CB -0.209 32.330 32.500 0.064 0.000 0.728 120 K HN 0.601 nan 8.250 nan 0.000 0.452 121 E N -0.327 119.963 120.200 0.150 0.000 2.153 121 E HA -0.176 4.148 4.350 -0.042 0.000 0.194 121 E C -0.009 176.680 176.600 0.149 0.000 0.988 121 E CA 0.454 56.932 56.400 0.130 0.000 0.811 121 E CB 0.000 29.788 29.700 0.146 0.000 0.746 121 E HN 0.179 nan 8.360 nan 0.000 0.466 122 F N 3.036 123.024 119.950 0.063 0.000 2.679 122 F HA 0.071 4.571 4.527 -0.045 0.000 0.351 122 F C 0.196 176.025 175.800 0.048 0.000 1.279 122 F CA -0.141 57.886 58.000 0.045 0.000 1.227 122 F CB -0.457 38.593 39.000 0.083 0.000 1.623 122 F HN -0.144 nan 8.300 nan 0.000 0.666 123 T N 1.922 116.399 114.554 -0.129 0.000 2.766 123 T HA 0.201 4.526 4.350 -0.042 0.000 0.295 123 T C -1.553 173.026 174.700 -0.201 0.000 1.024 123 T CA -1.424 60.612 62.100 -0.107 0.000 1.018 123 T CB 1.010 69.836 68.868 -0.070 0.000 1.002 123 T HN 0.189 nan 8.240 nan 0.000 0.532 124 P HA -0.083 nan 4.420 nan 0.000 0.218 124 P C 1.523 178.751 177.300 -0.120 0.000 1.148 124 P CA 1.025 64.066 63.100 -0.098 0.000 0.822 124 P CB 0.016 31.694 31.700 -0.037 0.000 0.784 125 Q N -1.105 118.631 119.800 -0.106 0.000 2.083 125 Q HA -0.073 4.242 4.340 -0.042 0.000 0.198 125 Q C 2.126 178.060 176.000 -0.111 0.000 0.969 125 Q CA 1.130 56.883 55.803 -0.084 0.000 0.838 125 Q CB -1.278 27.427 28.738 -0.056 0.000 0.900 125 Q HN 0.091 nan 8.270 nan 0.000 0.436 126 V N 0.705 120.512 119.914 -0.179 0.000 2.307 126 V HA -0.289 3.806 4.120 -0.042 0.000 0.245 126 V C 2.352 178.307 176.094 -0.233 0.000 1.045 126 V CA 2.026 64.223 62.300 -0.172 0.000 1.024 126 V CB -0.623 31.066 31.823 -0.225 0.000 0.651 126 V HN 0.457 nan 8.190 nan 0.000 0.449 127 Q N 0.153 119.584 119.800 -0.615 0.000 2.077 127 Q HA -0.276 4.038 4.340 -0.042 0.000 0.206 127 Q C 2.261 178.246 176.000 -0.025 0.000 0.989 127 Q CA 2.364 57.910 55.803 -0.428 0.000 0.853 127 Q CB -0.333 28.194 28.738 -0.353 0.000 0.907 127 Q HN 0.617 nan 8.270 nan 0.000 0.418 128 A N 0.706 123.497 122.820 -0.047 0.000 1.917 128 A HA -0.181 4.114 4.320 -0.042 0.000 0.219 128 A C 2.265 179.862 177.584 0.020 0.000 1.182 128 A CA 1.962 54.002 52.037 0.005 0.000 0.633 128 A CB -0.976 18.017 19.000 -0.012 0.000 0.819 128 A HN 0.601 nan 8.150 nan 0.000 0.448 129 A N -1.773 121.045 122.820 -0.002 0.000 1.898 129 A HA -0.020 4.275 4.320 -0.042 0.000 0.216 129 A C 2.052 179.594 177.584 -0.069 0.000 1.181 129 A CA 1.384 53.393 52.037 -0.048 0.000 0.620 129 A CB -0.770 18.174 19.000 -0.093 0.000 0.819 129 A HN 0.561 nan 8.150 nan 0.000 0.442 130 Y N 0.527 120.847 120.300 0.032 0.000 2.256 130 Y HA -0.239 4.284 4.550 -0.045 0.000 0.288 130 Y C 2.818 178.776 175.900 0.096 0.000 1.155 130 Y CA 1.829 59.988 58.100 0.099 0.000 1.203 130 Y CB -0.048 38.557 38.460 0.241 0.000 0.980 130 Y HN 0.342 nan 8.280 nan 0.000 0.530 131 Q N 0.380 120.300 119.800 0.201 0.000 2.119 131 Q HA -0.166 4.148 4.340 -0.042 0.000 0.201 131 Q C 1.993 178.050 176.000 0.094 0.000 0.972 131 Q CA 1.248 57.141 55.803 0.150 0.000 0.847 131 Q CB -0.277 28.531 28.738 0.117 0.000 0.903 131 Q HN 0.539 nan 8.270 nan 0.000 0.433 132 K N 0.179 120.610 120.400 0.052 0.000 2.057 132 K HA -0.084 4.211 4.320 -0.042 0.000 0.207 132 K C 2.237 178.842 176.600 0.010 0.000 1.049 132 K CA 1.267 57.567 56.287 0.021 0.000 0.931 132 K CB -0.114 32.383 32.500 -0.004 0.000 0.714 132 K HN -0.004 nan 8.250 nan 0.000 0.440 133 V N 1.664 121.572 119.914 -0.010 0.000 2.261 133 V HA -0.227 3.868 4.120 -0.042 0.000 0.246 133 V C 2.479 178.623 176.094 0.082 0.000 1.047 133 V CA 1.942 64.234 62.300 -0.012 0.000 1.015 133 V CB -0.632 31.129 31.823 -0.102 0.000 0.642 133 V HN 0.239 nan 8.190 nan 0.000 0.446 134 V N -0.520 119.496 119.914 0.170 0.000 2.490 134 V HA -0.149 3.945 4.120 -0.042 0.000 0.250 134 V C 2.484 178.650 176.094 0.120 0.000 1.061 134 V CA 1.875 64.317 62.300 0.235 0.000 1.064 134 V CB -1.444 30.539 31.823 0.267 0.000 0.670 134 V HN 0.387 nan 8.190 nan 0.000 0.461 135 A N 1.567 124.439 122.820 0.087 0.000 1.877 135 A HA 0.021 4.316 4.320 -0.042 0.000 0.216 135 A C 2.466 180.057 177.584 0.012 0.000 1.186 135 A CA 2.121 54.191 52.037 0.056 0.000 0.620 135 A CB -1.636 17.398 19.000 0.056 0.000 0.822 135 A HN 0.736 nan 8.150 nan 0.000 0.443 136 G N -0.544 108.252 108.800 -0.008 0.000 2.469 136 G HA2 -0.177 3.757 3.960 -0.042 0.000 0.219 136 G HA3 -0.177 3.757 3.960 -0.042 0.000 0.219 136 G C 1.512 176.324 174.900 -0.146 0.000 1.150 136 G CA 1.449 46.518 45.100 -0.051 0.000 0.763 136 G HN 0.349 nan 8.290 nan 0.000 0.561 137 V N 1.427 121.216 119.914 -0.208 0.000 2.323 137 V HA -0.066 4.029 4.120 -0.042 0.000 0.244 137 V C 3.326 179.115 176.094 -0.508 0.000 1.041 137 V CA 1.908 63.888 62.300 -0.534 0.000 1.025 137 V CB -0.974 30.464 31.823 -0.641 0.000 0.656 137 V HN 0.488 nan 8.190 nan 0.000 0.451 138 A N 0.643 123.324 122.820 -0.231 0.000 1.873 138 A HA -0.306 3.988 4.320 -0.042 0.000 0.218 138 A C 2.078 179.622 177.584 -0.065 0.000 1.193 138 A CA 2.457 54.440 52.037 -0.089 0.000 0.629 138 A CB -0.845 18.209 19.000 0.090 0.000 0.826 138 A HN 0.584 nan 8.150 nan 0.000 0.447 139 N N 0.144 118.829 118.700 -0.024 0.000 2.120 139 N HA -0.108 4.606 4.740 -0.042 0.000 0.188 139 N C 1.879 177.372 175.510 -0.028 0.000 1.024 139 N CA 1.653 54.737 53.050 0.056 0.000 0.852 139 N CB -0.623 37.914 38.487 0.083 0.000 1.003 139 N HN 0.492 nan 8.380 nan 0.000 0.424 140 A N 0.818 123.542 122.820 -0.159 0.000 1.902 140 A HA -0.033 4.262 4.320 -0.042 0.000 0.217 140 A C 2.375 179.809 177.584 -0.249 0.000 1.181 140 A CA 0.874 52.799 52.037 -0.187 0.000 0.623 140 A CB -0.711 18.148 19.000 -0.235 0.000 0.818 140 A HN 0.232 nan 8.150 nan 0.000 0.443 141 L N -0.926 120.000 121.223 -0.495 0.000 2.201 141 L HA -0.125 4.190 4.340 -0.042 0.000 0.212 141 L C 2.712 179.323 176.870 -0.433 0.000 1.105 141 L CA 0.923 55.363 54.840 -0.667 0.000 0.775 141 L CB -0.206 41.042 42.059 -1.352 0.000 0.913 141 L HN 0.422 nan 8.230 nan 0.000 0.440 142 A N -1.834 120.894 122.820 -0.153 0.000 2.251 142 A HA -0.146 4.148 4.320 -0.042 0.000 0.209 142 A C 1.834 179.241 177.584 -0.295 0.000 1.187 142 A CA 0.428 52.507 52.037 0.069 0.000 0.823 142 A CB -0.682 18.449 19.000 0.218 0.000 0.846 142 A HN 0.466 nan 8.150 nan 0.000 0.486 143 H N 0.903 119.790 119.070 -0.305 0.000 2.353 143 H HA -0.123 4.407 4.556 -0.044 0.000 0.298 143 H C 1.591 176.802 175.328 -0.194 0.000 1.103 143 H CA 2.126 58.023 56.048 -0.252 0.000 1.293 143 H CB 0.165 29.865 29.762 -0.104 0.000 1.372 143 H HN 0.181 nan 8.280 nan 0.000 0.501 144 K N 0.003 120.201 120.400 -0.337 0.000 2.360 144 K HA -0.123 4.171 4.320 -0.042 0.000 0.201 144 K C 1.818 178.241 176.600 -0.295 0.000 1.046 144 K CA 0.871 56.953 56.287 -0.342 0.000 0.945 144 K CB -0.458 31.872 32.500 -0.284 0.000 0.750 144 K HN 0.479 nan 8.250 nan 0.000 0.464 145 Y N 0.318 120.527 120.300 -0.152 0.000 2.184 145 Y HA -0.056 4.480 4.550 -0.024 0.000 0.290 145 Y C 1.378 177.295 175.900 0.027 0.000 1.129 145 Y CA 0.616 58.691 58.100 -0.042 0.000 1.144 145 Y CB -0.683 37.784 38.460 0.011 0.000 0.995 145 Y HN 0.199 nan 8.280 nan 0.000 0.513 146 H N 0.000 119.123 119.070 0.089 0.000 2.539 146 H HA 0.000 4.527 4.556 -0.049 0.000 0.296 146 H CA 0.000 56.063 56.048 0.026 0.000 1.023 146 H CB 0.000 29.788 29.762 0.043 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496