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 2ery_1_A DATA FIRST_RESID 10 DATA SEQUENCE SMQEKYRLVV VGGGGVGKSA LTIQFIQSYF VTDYDPTIED SYTKQCVIDD DATA SEQUENCE RAARLDILDT AXXXXFGAMR EQYMRTGEGF LLVFSVTDRG SFEEIYKFQR DATA SEQUENCE QILRVKDRDE FPMILIGNKA DLDHQRQVTQ EEGQQLARQL KVTYMEASAK DATA SEQUENCE IRMNVDQAFH ELVRVIRKFQ E 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 10 S HA 0.000 nan 4.470 nan 0.000 0.327 10 S C 0.000 174.590 174.600 -0.016 0.000 1.055 10 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 10 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 11 M N 3.036 122.626 119.600 -0.018 0.000 2.239 11 M HA 0.588 5.405 4.480 0.560 0.000 0.348 11 M C 0.222 176.502 176.300 -0.034 0.000 1.239 11 M CA 0.802 56.086 55.300 -0.025 0.000 1.114 11 M CB 0.536 33.122 32.600 -0.022 0.000 1.641 11 M HN 1.099 nan 8.290 nan 0.000 0.453 12 Q N 3.274 123.045 119.800 -0.048 0.000 2.377 12 Q HA 0.465 5.141 4.340 0.560 0.000 0.271 12 Q C -0.843 175.095 176.000 -0.103 0.000 1.077 12 Q CA -0.822 54.946 55.803 -0.060 0.000 0.820 12 Q CB 1.045 29.753 28.738 -0.050 0.000 1.347 12 Q HN 0.808 nan 8.270 nan 0.000 0.444 13 E N 1.286 121.413 120.200 -0.122 0.000 2.328 13 E HA 0.274 4.960 4.350 0.560 0.000 0.265 13 E C -0.755 175.651 176.600 -0.323 0.000 1.057 13 E CA 0.197 56.456 56.400 -0.235 0.000 0.916 13 E CB 0.367 29.972 29.700 -0.158 0.000 0.993 13 E HN 0.483 nan 8.360 nan 0.000 0.446 14 K N 4.316 124.417 120.400 -0.497 0.000 2.501 14 K HA 0.283 4.939 4.320 0.560 0.000 0.252 14 K C -1.961 174.308 176.600 -0.552 0.000 0.934 14 K CA -0.727 55.334 56.287 -0.377 0.000 0.797 14 K CB 0.966 33.362 32.500 -0.173 0.000 1.270 14 K HN 0.370 nan 8.250 nan 0.000 0.431 15 Y N 1.931 122.244 120.300 0.021 0.000 2.361 15 Y HA 0.385 5.277 4.550 0.569 0.000 0.337 15 Y C -0.167 175.742 175.900 0.015 0.000 0.965 15 Y CA -0.945 57.164 58.100 0.015 0.000 1.091 15 Y CB 1.826 40.294 38.460 0.014 0.000 1.182 15 Y HN 0.300 nan 8.280 nan 0.000 0.450 16 R N 4.771 125.372 120.500 0.168 0.000 2.248 16 R HA 0.419 5.095 4.340 0.560 0.000 0.337 16 R C -1.107 175.204 176.300 0.018 0.000 1.106 16 R CA -0.283 55.866 56.100 0.081 0.000 0.959 16 R CB 0.286 30.621 30.300 0.058 0.000 1.075 16 R HN 0.642 nan 8.270 nan 0.000 0.480 17 L N 3.014 124.249 121.223 0.021 0.000 2.325 17 L HA 0.588 5.264 4.340 0.560 0.000 0.278 17 L C -0.153 176.671 176.870 -0.075 0.000 1.023 17 L CA -1.157 53.653 54.840 -0.050 0.000 0.811 17 L CB 1.944 44.047 42.059 0.072 0.000 1.249 17 L HN 0.135 nan 8.230 nan 0.000 0.431 18 V N 3.062 122.857 119.914 -0.198 0.000 2.531 18 V HA 0.368 4.824 4.120 0.560 0.000 0.301 18 V C -0.201 175.885 176.094 -0.012 0.000 1.034 18 V CA -0.672 61.556 62.300 -0.121 0.000 0.865 18 V CB 2.316 34.054 31.823 -0.141 0.000 0.995 18 V HN 0.421 nan 8.190 nan 0.000 0.424 19 V N 5.847 125.762 119.914 0.002 0.000 2.350 19 V HA 0.590 5.046 4.120 0.560 0.000 0.276 19 V C 0.025 176.096 176.094 -0.037 0.000 1.028 19 V CA -0.403 61.892 62.300 -0.008 0.000 0.860 19 V CB 1.507 33.345 31.823 0.025 0.000 0.990 19 V HN 0.762 nan 8.190 nan 0.000 0.453 20 V N 2.308 122.168 119.914 -0.091 0.000 2.960 20 V HA 1.165 5.621 4.120 0.560 0.000 0.315 20 V C 0.098 175.892 176.094 -0.500 0.000 1.087 20 V CA -0.005 62.127 62.300 -0.280 0.000 0.982 20 V CB 1.601 33.235 31.823 -0.316 0.000 1.039 20 V HN 1.334 nan 8.190 nan 0.000 0.437 21 G N 0.377 108.727 108.800 -0.750 0.000 2.352 21 G HA2 0.548 4.844 3.960 0.560 0.000 0.302 21 G HA3 0.548 4.844 3.960 0.560 0.000 0.302 21 G C -0.088 174.825 174.900 0.021 0.000 1.370 21 G CA -0.161 44.641 45.100 -0.497 0.000 0.918 21 G HN 1.682 nan 8.290 nan 0.000 0.610 22 G N -1.281 107.671 108.800 0.253 0.000 2.771 22 G HA2 0.549 4.845 3.960 0.560 0.000 0.242 22 G HA3 0.549 4.845 3.960 0.560 0.000 0.242 22 G C 1.386 176.390 174.900 0.174 0.000 1.233 22 G CA 1.532 46.791 45.100 0.264 0.000 0.858 22 G HN 2.461 nan 8.290 nan 0.000 0.591 23 G N -1.403 107.491 108.800 0.156 0.000 2.289 23 G HA2 0.287 4.583 3.960 0.560 0.000 0.280 23 G HA3 0.287 4.583 3.960 0.560 0.000 0.280 23 G C 1.319 176.291 174.900 0.120 0.000 1.089 23 G CA 0.831 46.014 45.100 0.137 0.000 0.939 23 G HN 2.617 nan 8.290 nan 0.000 0.499 24 G N -2.488 106.376 108.800 0.107 0.000 2.160 24 G HA2 -0.073 4.223 3.960 0.560 0.000 0.251 24 G HA3 -0.073 4.223 3.960 0.560 0.000 0.251 24 G C 1.655 176.612 174.900 0.095 0.000 1.008 24 G CA 1.580 46.738 45.100 0.096 0.000 0.724 24 G HN 2.256 nan 8.290 nan 0.000 0.514 25 V N -3.164 116.807 119.914 0.096 0.000 2.871 25 V HA 0.515 4.971 4.120 0.560 0.000 0.256 25 V C 1.961 178.085 176.094 0.049 0.000 1.082 25 V CA 1.722 64.070 62.300 0.080 0.000 1.105 25 V CB -0.111 31.767 31.823 0.092 0.000 0.713 25 V HN 2.238 nan 8.190 nan 0.000 0.473 26 G N 0.000 108.837 108.800 0.061 0.000 2.148 26 G HA2 -0.188 4.108 3.960 0.560 0.000 0.157 26 G HA3 -0.188 4.108 3.960 0.560 0.000 0.157 26 G C 0.550 175.477 174.900 0.044 0.000 1.012 26 G CA 0.233 45.369 45.100 0.061 0.000 0.677 26 G HN 0.460 nan 8.290 nan 0.000 0.506 27 K N 0.590 121.016 120.400 0.043 0.000 2.032 27 K HA -0.071 4.585 4.320 0.560 0.000 0.209 27 K C 2.596 179.226 176.600 0.051 0.000 1.048 27 K CA 1.816 58.125 56.287 0.038 0.000 0.927 27 K CB -0.255 32.269 32.500 0.040 0.000 0.712 27 K HN 0.302 nan 8.250 nan 0.000 0.441 28 S N 0.801 116.542 115.700 0.069 0.000 2.355 28 S HA -0.123 4.683 4.470 0.560 0.000 0.222 28 S C 2.186 176.746 174.600 -0.067 0.000 1.031 28 S CA 1.176 59.387 58.200 0.019 0.000 0.993 28 S CB -0.266 63.023 63.200 0.147 0.000 0.859 28 S HN 0.447 nan 8.310 nan 0.000 0.453 29 A N 1.469 124.290 122.820 0.001 0.000 1.908 29 A HA -0.045 4.611 4.320 0.560 0.000 0.218 29 A C 2.133 179.758 177.584 0.068 0.000 1.181 29 A CA 1.237 53.294 52.037 0.033 0.000 0.627 29 A CB -0.793 18.305 19.000 0.163 0.000 0.818 29 A HN 0.444 nan 8.150 nan 0.000 0.445 30 L N -0.845 120.422 121.223 0.072 0.000 2.017 30 L HA -0.174 4.502 4.340 0.560 0.000 0.208 30 L C 2.847 179.805 176.870 0.147 0.000 1.073 30 L CA 1.843 56.748 54.840 0.109 0.000 0.745 30 L CB -0.932 41.175 42.059 0.080 0.000 0.894 30 L HN 0.359 nan 8.230 nan 0.000 0.432 31 T N 0.122 114.715 114.554 0.064 0.000 2.708 31 T HA -0.151 4.535 4.350 0.560 0.000 0.266 31 T C 1.893 176.431 174.700 -0.271 0.000 1.037 31 T CA 1.446 63.494 62.100 -0.087 0.000 1.146 31 T CB -0.217 68.533 68.868 -0.197 0.000 0.865 31 T HN 0.194 nan 8.240 nan 0.000 0.435 32 I N 0.756 121.151 120.570 -0.291 0.000 2.315 32 I HA -0.145 4.361 4.170 0.560 0.000 0.248 32 I C 2.934 178.991 176.117 -0.100 0.000 1.117 32 I CA 0.932 62.064 61.300 -0.280 0.000 1.404 32 I CB -0.355 37.486 38.000 -0.265 0.000 1.071 32 I HN 0.168 nan 8.210 nan 0.000 0.419 33 Q N 0.320 120.115 119.800 -0.008 0.000 2.061 33 Q HA -0.238 4.438 4.340 0.560 0.000 0.204 33 Q C 2.240 178.266 176.000 0.043 0.000 0.984 33 Q CA 1.962 57.794 55.803 0.048 0.000 0.846 33 Q CB -0.501 28.289 28.738 0.087 0.000 0.902 33 Q HN 0.522 nan 8.270 nan 0.000 0.421 34 F N 0.658 120.527 119.950 -0.135 0.000 2.095 34 F HA -0.259 4.608 4.527 0.567 0.000 0.298 34 F C 1.964 177.628 175.800 -0.227 0.000 1.104 34 F CA 0.983 58.851 58.000 -0.219 0.000 1.232 34 F CB 0.105 38.800 39.000 -0.509 0.000 0.987 34 F HN 0.017 nan 8.300 nan 0.000 0.475 35 I N -0.101 120.266 120.570 -0.339 0.000 2.400 35 I HA -0.156 4.350 4.170 0.560 0.000 0.248 35 I C 1.618 177.591 176.117 -0.239 0.000 1.109 35 I CA 1.390 62.459 61.300 -0.386 0.000 1.425 35 I CB -1.280 36.543 38.000 -0.295 0.000 1.094 35 I HN 0.344 nan 8.210 nan 0.000 0.425 36 Q N -0.331 119.383 119.800 -0.143 0.000 2.189 36 Q HA 0.197 4.873 4.340 0.560 0.000 0.223 36 Q C 0.251 176.252 176.000 0.002 0.000 0.828 36 Q CA 0.016 55.783 55.803 -0.060 0.000 0.967 36 Q CB 0.899 29.624 28.738 -0.021 0.000 1.139 36 Q HN 0.235 nan 8.270 nan 0.000 0.497 37 S N 0.680 116.378 115.700 -0.004 0.000 3.614 37 S HA -0.231 4.575 4.470 0.560 0.000 0.360 37 S C -0.831 173.848 174.600 0.131 0.000 1.023 37 S CA 0.830 59.053 58.200 0.038 0.000 1.114 37 S CB -1.390 61.816 63.200 0.010 0.000 0.907 37 S HN 0.569 nan 8.310 nan 0.000 0.470 38 Y N -0.000 120.300 120.300 0.001 0.000 2.477 38 Y HA 0.607 5.493 4.550 0.560 0.000 0.347 38 Y C -0.844 175.110 175.900 0.089 0.000 0.981 38 Y CA -1.691 56.429 58.100 0.033 0.000 1.033 38 Y CB 0.988 39.445 38.460 -0.005 0.000 1.245 38 Y HN 0.139 nan 8.280 nan 0.000 0.455 39 F N 7.545 127.023 119.950 -0.787 0.000 2.391 39 F HA 0.540 5.402 4.527 0.559 0.000 0.359 39 F C -0.881 174.589 175.800 -0.550 0.000 1.122 39 F CA -1.280 56.418 58.000 -0.504 0.000 1.120 39 F CB 0.430 39.216 39.000 -0.356 0.000 1.142 39 F HN 0.320 nan 8.300 nan 0.000 0.483 40 V N 3.844 123.333 119.914 -0.708 0.000 2.465 40 V HA 0.386 4.842 4.120 0.560 0.000 0.279 40 V C 0.733 176.317 176.094 -0.851 0.000 1.045 40 V CA 0.246 62.235 62.300 -0.520 0.000 0.938 40 V CB 0.647 32.375 31.823 -0.159 0.000 0.986 40 V HN 0.894 nan 8.190 nan 0.000 0.467 41 T N -1.418 112.805 114.554 -0.552 0.000 3.037 41 T HA 0.096 4.782 4.350 0.560 0.000 0.252 41 T C 0.616 175.226 174.700 -0.149 0.000 1.073 41 T CA 0.845 62.689 62.100 -0.427 0.000 1.091 41 T CB 0.045 68.774 68.868 -0.232 0.000 0.935 41 T HN 0.754 nan 8.240 nan 0.000 0.488 42 D N -0.070 120.294 120.400 -0.059 0.000 3.060 42 D HA 0.247 5.223 4.640 0.560 0.000 0.326 42 D C -1.574 174.763 176.300 0.062 0.000 1.253 42 D CA -0.737 53.268 54.000 0.007 0.000 0.737 42 D CB -0.304 40.498 40.800 0.003 0.000 1.260 42 D HN 0.416 nan 8.370 nan 0.000 0.542 43 Y N 1.612 121.887 120.300 -0.043 0.000 2.402 43 Y HA 0.283 5.169 4.550 0.559 0.000 0.333 43 Y C 0.620 176.527 175.900 0.012 0.000 1.076 43 Y CA -0.704 57.392 58.100 -0.007 0.000 1.299 43 Y CB 0.824 39.283 38.460 -0.001 0.000 1.197 43 Y HN 0.237 nan 8.280 nan 0.000 0.517 44 D N 8.928 129.019 120.400 -0.515 0.000 2.819 44 D HA -0.095 4.881 4.640 0.560 0.000 0.236 44 D C -1.626 174.544 176.300 -0.216 0.000 1.181 44 D CA -0.697 53.095 54.000 -0.347 0.000 0.855 44 D CB 1.092 41.655 40.800 -0.394 0.000 1.146 44 D HN 0.430 nan 8.370 nan 0.000 0.540 45 P HA -0.111 nan 4.420 nan 0.000 0.226 45 P C 1.101 178.418 177.300 0.029 0.000 1.153 45 P CA 0.995 64.108 63.100 0.020 0.000 0.777 45 P CB -0.041 31.681 31.700 0.036 0.000 0.794 46 T N -3.632 110.917 114.554 -0.008 0.000 3.043 46 T HA 0.059 4.745 4.350 0.560 0.000 0.263 46 T C 1.089 175.802 174.700 0.023 0.000 1.094 46 T CA 0.012 62.121 62.100 0.015 0.000 1.127 46 T CB -0.480 68.388 68.868 -0.001 0.000 0.905 46 T HN -0.150 nan 8.240 nan 0.000 0.490 47 I N 2.820 123.382 120.570 -0.012 0.000 2.505 47 I HA 0.282 4.788 4.170 0.560 0.000 0.287 47 I C 0.372 176.553 176.117 0.107 0.000 1.104 47 I CA -0.190 61.120 61.300 0.017 0.000 1.387 47 I CB -0.089 37.873 38.000 -0.062 0.000 1.404 47 I HN 0.417 nan 8.210 nan 0.000 0.528 48 E N 5.176 125.428 120.200 0.087 0.000 2.134 48 E HA 0.342 5.028 4.350 0.560 0.000 0.278 48 E C -1.113 175.529 176.600 0.068 0.000 0.959 48 E CA -0.410 56.044 56.400 0.090 0.000 0.783 48 E CB 1.263 31.005 29.700 0.071 0.000 1.095 48 E HN 0.494 nan 8.360 nan 0.000 0.399 49 D N 1.315 121.762 120.400 0.079 0.000 2.596 49 D HA 0.391 5.367 4.640 0.560 0.000 0.262 49 D C -1.390 174.875 176.300 -0.058 0.000 1.210 49 D CA -0.462 53.520 54.000 -0.029 0.000 0.873 49 D CB 2.272 43.009 40.800 -0.105 0.000 1.408 49 D HN 0.286 nan 8.370 nan 0.000 0.441 50 S N 0.366 115.943 115.700 -0.206 0.000 2.532 50 S HA 0.725 5.531 4.470 0.560 0.000 0.301 50 S C -1.132 173.271 174.600 -0.329 0.000 1.083 50 S CA -0.471 57.655 58.200 -0.123 0.000 1.025 50 S CB 0.928 64.092 63.200 -0.060 0.000 1.056 50 S HN 0.305 nan 8.310 nan 0.000 0.494 51 Y N -0.033 120.267 120.300 0.000 0.000 2.609 51 Y HA 0.704 5.589 4.550 0.558 0.000 0.342 51 Y C 0.396 176.289 175.900 -0.012 0.000 1.058 51 Y CA -0.799 57.292 58.100 -0.014 0.000 1.055 51 Y CB 2.095 40.538 38.460 -0.027 0.000 1.292 51 Y HN 0.556 nan 8.280 nan 0.000 0.476 52 T N 1.355 115.995 114.554 0.145 0.000 2.909 52 T HA 0.591 5.277 4.350 0.560 0.000 0.299 52 T C -1.801 172.908 174.700 0.014 0.000 1.073 52 T CA -0.797 61.345 62.100 0.070 0.000 0.999 52 T CB 1.233 70.122 68.868 0.035 0.000 1.098 52 T HN 0.613 nan 8.240 nan 0.000 0.477 53 K N 2.615 123.013 120.400 -0.004 0.000 2.525 53 K HA 0.451 5.107 4.320 0.560 0.000 0.254 53 K C -1.512 175.072 176.600 -0.026 0.000 0.934 53 K CA -0.697 55.540 56.287 -0.083 0.000 0.802 53 K CB 1.983 34.325 32.500 -0.265 0.000 1.295 53 K HN 0.488 nan 8.250 nan 0.000 0.433 54 Q N 2.887 122.661 119.800 -0.043 0.000 2.296 54 Q HA 0.370 5.046 4.340 0.560 0.000 0.257 54 Q C -1.434 174.557 176.000 -0.014 0.000 0.942 54 Q CA -0.123 55.670 55.803 -0.016 0.000 0.939 54 Q CB 0.944 29.669 28.738 -0.022 0.000 1.198 54 Q HN 0.628 nan 8.270 nan 0.000 0.429 55 C N 2.047 121.358 119.300 0.018 0.000 2.848 55 C HA 0.792 5.588 4.460 0.560 0.000 0.317 55 C C -0.780 174.204 174.990 -0.009 0.000 1.260 55 C CA -0.862 58.170 59.018 0.024 0.000 1.656 55 C CB 1.913 29.698 27.740 0.075 0.000 2.174 55 C HN 0.620 nan 8.230 nan 0.000 0.479 56 V N 2.363 122.257 119.914 -0.032 0.000 2.407 56 V HA 0.520 4.976 4.120 0.560 0.000 0.291 56 V C -0.603 175.415 176.094 -0.126 0.000 1.018 56 V CA -0.053 62.220 62.300 -0.046 0.000 0.842 56 V CB 1.083 32.898 31.823 -0.012 0.000 0.996 56 V HN 0.665 nan 8.190 nan 0.000 0.426 57 I N 3.847 124.335 120.570 -0.137 0.000 2.447 57 I HA 0.468 4.974 4.170 0.560 0.000 0.287 57 I C -0.296 175.780 176.117 -0.068 0.000 1.023 57 I CA -0.606 60.577 61.300 -0.195 0.000 1.083 57 I CB 1.836 39.681 38.000 -0.260 0.000 1.245 57 I HN 0.541 nan 8.210 nan 0.000 0.434 58 D N 4.759 125.139 120.400 -0.033 0.000 2.686 58 D HA -0.216 4.760 4.640 0.560 0.000 0.235 58 D C 0.238 176.537 176.300 -0.002 0.000 1.160 58 D CA 1.171 55.169 54.000 -0.004 0.000 0.645 58 D CB -0.765 40.036 40.800 0.002 0.000 1.039 58 D HN 0.774 nan 8.370 nan 0.000 0.423 59 D N -1.999 118.399 120.400 -0.004 0.000 2.978 59 D HA -0.240 4.736 4.640 0.560 0.000 0.205 59 D C 0.356 176.656 176.300 -0.001 0.000 1.093 59 D CA 1.192 55.192 54.000 -0.000 0.000 1.006 59 D CB -0.643 40.160 40.800 0.005 0.000 1.116 59 D HN 0.521 nan 8.370 nan 0.000 0.419 60 R N 0.212 120.711 120.500 -0.002 0.000 2.346 60 R HA 0.675 5.351 4.340 0.560 0.000 0.311 60 R C 0.201 176.504 176.300 0.004 0.000 0.983 60 R CA -0.217 55.887 56.100 0.007 0.000 0.880 60 R CB 1.495 31.808 30.300 0.021 0.000 1.100 60 R HN 0.071 nan 8.270 nan 0.000 0.453 61 A N 2.050 124.872 122.820 0.004 0.000 2.462 61 A HA 0.539 5.195 4.320 0.560 0.000 0.243 61 A C -0.341 177.251 177.584 0.014 0.000 1.076 61 A CA 0.032 52.070 52.037 0.002 0.000 0.773 61 A CB 0.418 19.415 19.000 -0.005 0.000 1.010 61 A HN 0.762 nan 8.150 nan 0.000 0.493 62 A N 2.488 125.322 122.820 0.024 0.000 2.488 62 A HA 0.645 5.301 4.320 0.560 0.000 0.295 62 A C -0.243 177.369 177.584 0.047 0.000 1.045 62 A CA -0.633 51.434 52.037 0.050 0.000 0.703 62 A CB 0.945 20.044 19.000 0.165 0.000 1.271 62 A HN 0.975 nan 8.150 nan 0.000 0.400 63 R N 2.878 123.384 120.500 0.011 0.000 2.254 63 R HA 0.606 5.282 4.340 0.560 0.000 0.318 63 R C -1.307 175.040 176.300 0.078 0.000 1.031 63 R CA -0.421 55.694 56.100 0.025 0.000 0.905 63 R CB 0.402 30.694 30.300 -0.013 0.000 1.050 63 R HN 0.688 nan 8.270 nan 0.000 0.456 64 L N 4.604 125.900 121.223 0.123 0.000 2.287 64 L HA 0.373 5.049 4.340 0.560 0.000 0.287 64 L C -0.761 176.188 176.870 0.131 0.000 1.022 64 L CA -0.892 54.056 54.840 0.179 0.000 0.814 64 L CB 1.734 43.945 42.059 0.253 0.000 1.217 64 L HN 0.535 nan 8.230 nan 0.000 0.420 65 D N 4.946 125.417 120.400 0.117 0.000 2.329 65 D HA 0.522 5.498 4.640 0.560 0.000 0.232 65 D C -0.270 176.094 176.300 0.108 0.000 1.088 65 D CA 0.022 54.078 54.000 0.094 0.000 0.835 65 D CB 2.373 43.211 40.800 0.062 0.000 1.078 65 D HN 0.287 nan 8.370 nan 0.000 0.495 66 I N 2.369 123.018 120.570 0.132 0.000 2.389 66 I HA 0.202 4.709 4.170 0.560 0.000 0.288 66 I C -0.587 175.624 176.117 0.156 0.000 0.999 66 I CA -1.039 60.349 61.300 0.147 0.000 1.129 66 I CB 1.915 40.004 38.000 0.148 0.000 1.288 66 I HN 0.060 nan 8.210 nan 0.000 0.444 67 L N 6.575 127.847 121.223 0.082 0.000 2.257 67 L HA 0.409 5.085 4.340 0.560 0.000 0.290 67 L C -0.454 176.440 176.870 0.040 0.000 1.044 67 L CA 0.014 54.875 54.840 0.034 0.000 0.810 67 L CB 0.971 42.980 42.059 -0.082 0.000 1.193 67 L HN 0.471 nan 8.230 nan 0.000 0.425 68 D N 3.415 123.886 120.400 0.118 0.000 2.428 68 D HA 0.218 5.194 4.640 0.560 0.000 0.221 68 D C -0.132 176.202 176.300 0.057 0.000 1.123 68 D CA -0.192 53.878 54.000 0.117 0.000 0.869 68 D CB 0.654 41.589 40.800 0.226 0.000 1.032 68 D HN 0.662 nan 8.370 nan 0.000 0.506 69 T N 0.782 115.321 114.554 -0.025 0.000 2.899 69 T HA 0.676 5.362 4.350 0.560 0.000 0.295 69 T C 0.235 174.973 174.700 0.064 0.000 1.033 69 T CA -0.665 61.405 62.100 -0.050 0.000 1.084 69 T CB 1.605 70.397 68.868 -0.127 0.000 0.979 69 T HN 0.386 nan 8.240 nan 0.000 0.532 76 G N 1.870 110.173 108.800 -0.828 0.000 2.364 76 G HA2 0.485 4.781 3.960 0.560 0.000 0.286 76 G HA3 0.485 4.781 3.960 0.560 0.000 0.286 76 G C 0.074 174.606 174.900 -0.614 0.000 1.241 76 G CA -0.086 44.670 45.100 -0.573 0.000 0.887 76 G HN 1.232 nan 8.290 nan 0.000 0.484 77 A N -0.422 122.195 122.820 -0.338 0.000 1.940 77 A HA 0.013 4.669 4.320 0.560 0.000 0.219 77 A C 2.387 179.816 177.584 -0.259 0.000 1.176 77 A CA 2.733 54.615 52.037 -0.258 0.000 0.631 77 A CB -0.618 18.293 19.000 -0.149 0.000 0.814 77 A HN 0.979 nan 8.150 nan 0.000 0.446 78 M N -0.582 118.878 119.600 -0.233 0.000 2.059 78 M HA -0.187 4.629 4.480 0.560 0.000 0.259 78 M C 2.272 178.367 176.300 -0.342 0.000 1.072 78 M CA 1.983 57.175 55.300 -0.181 0.000 1.117 78 M CB -0.197 32.349 32.600 -0.091 0.000 1.320 78 M HN 0.353 nan 8.290 nan 0.000 0.408 79 R N 0.003 120.197 120.500 -0.510 0.000 2.092 79 R HA -0.124 4.552 4.340 0.560 0.000 0.231 79 R C 2.054 177.874 176.300 -0.799 0.000 1.119 79 R CA 1.826 57.347 56.100 -0.966 0.000 0.970 79 R CB -0.527 29.474 30.300 -0.499 0.000 0.864 79 R HN 0.593 nan 8.270 nan 0.000 0.440 80 E N 0.549 120.393 120.200 -0.593 0.000 2.130 80 E HA -0.281 4.405 4.350 0.560 0.000 0.196 80 E C 2.042 178.522 176.600 -0.201 0.000 0.998 80 E CA 1.344 57.543 56.400 -0.336 0.000 0.806 80 E CB 0.003 29.505 29.700 -0.330 0.000 0.738 80 E HN 0.163 nan 8.360 nan 0.000 0.459 81 Q N 0.286 119.962 119.800 -0.206 0.000 2.079 81 Q HA -0.193 4.484 4.340 0.560 0.000 0.200 81 Q C 1.997 178.017 176.000 0.032 0.000 0.974 81 Q CA 1.750 57.511 55.803 -0.070 0.000 0.840 81 Q CB -0.369 28.343 28.738 -0.043 0.000 0.898 81 Q HN 0.555 nan 8.270 nan 0.000 0.430 82 Y N -1.617 118.724 120.300 0.069 0.000 2.352 82 Y HA 0.078 4.958 4.550 0.549 0.000 0.292 82 Y C 1.774 177.790 175.900 0.193 0.000 1.136 82 Y CA 0.865 59.032 58.100 0.111 0.000 1.227 82 Y CB -0.798 37.730 38.460 0.114 0.000 0.991 82 Y HN 0.036 nan 8.280 nan 0.000 0.545 83 M N 0.347 120.125 119.600 0.297 0.000 2.175 83 M HA -0.103 4.714 4.480 0.560 0.000 0.264 83 M C 2.502 178.943 176.300 0.235 0.000 1.063 83 M CA 1.684 57.212 55.300 0.381 0.000 1.119 83 M CB -0.285 32.389 32.600 0.123 0.000 1.377 83 M HN 0.262 nan 8.290 nan 0.000 0.415 84 R N 0.322 120.884 120.500 0.102 0.000 2.081 84 R HA -0.140 4.536 4.340 0.560 0.000 0.235 84 R C 1.998 178.350 176.300 0.086 0.000 1.131 84 R CA 2.061 58.193 56.100 0.053 0.000 0.960 84 R CB -0.202 30.113 30.300 0.024 0.000 0.856 84 R HN 0.462 nan 8.270 nan 0.000 0.436 85 T N -2.903 111.724 114.554 0.122 0.000 3.081 85 T HA 0.191 4.877 4.350 0.560 0.000 0.250 85 T C 0.887 175.658 174.700 0.119 0.000 1.100 85 T CA 0.114 62.282 62.100 0.114 0.000 1.038 85 T CB 0.388 69.316 68.868 0.100 0.000 0.962 85 T HN 0.244 nan 8.240 nan 0.000 0.516 86 G N 1.002 109.883 108.800 0.135 0.000 2.365 86 G HA2 0.279 4.575 3.960 0.560 0.000 0.249 86 G HA3 0.279 4.575 3.960 0.560 0.000 0.249 86 G C 0.289 175.221 174.900 0.053 0.000 1.288 86 G CA -0.480 44.587 45.100 -0.055 0.000 0.887 86 G HN 0.493 nan 8.290 nan 0.000 0.524 87 E N 1.060 121.282 120.200 0.035 0.000 2.400 87 E HA 0.227 4.913 4.350 0.560 0.000 0.195 87 E C 1.180 177.812 176.600 0.054 0.000 1.012 87 E CA 0.414 56.927 56.400 0.189 0.000 0.875 87 E CB 0.682 30.491 29.700 0.181 0.000 0.859 87 E HN 0.592 nan 8.360 nan 0.000 0.498 88 G N 0.313 109.008 108.800 -0.175 0.000 2.673 88 G HA2 0.503 4.799 3.960 0.560 0.000 0.292 88 G HA3 0.503 4.799 3.960 0.560 0.000 0.292 88 G C -1.719 172.898 174.900 -0.471 0.000 1.450 88 G CA -0.817 44.171 45.100 -0.186 0.000 0.837 88 G HN -0.020 nan 8.290 nan 0.000 0.505 89 F N 0.216 120.201 119.950 0.059 0.000 2.529 89 F HA 0.531 5.343 4.527 0.475 0.000 0.320 89 F C 0.208 175.975 175.800 -0.055 0.000 1.118 89 F CA -0.822 57.196 58.000 0.029 0.000 0.915 89 F CB 2.424 41.471 39.000 0.079 0.000 1.161 89 F HN 0.119 nan 8.300 nan 0.000 0.445 90 L N 4.873 126.112 121.223 0.027 0.000 2.260 90 L HA 0.400 5.076 4.340 0.560 0.000 0.289 90 L C -0.680 176.170 176.870 -0.033 0.000 1.057 90 L CA -0.511 54.277 54.840 -0.087 0.000 0.811 90 L CB 0.835 42.728 42.059 -0.276 0.000 1.184 90 L HN 0.512 nan 8.230 nan 0.000 0.429 91 L N 5.431 126.649 121.223 -0.009 0.000 2.259 91 L HA 0.388 5.064 4.340 0.560 0.000 0.288 91 L C -0.341 176.539 176.870 0.017 0.000 1.051 91 L CA -0.527 54.303 54.840 -0.015 0.000 0.824 91 L CB 1.142 43.232 42.059 0.052 0.000 1.206 91 L HN 0.287 nan 8.230 nan 0.000 0.429 92 V N 4.137 124.026 119.914 -0.041 0.000 2.435 92 V HA 0.489 4.946 4.120 0.560 0.000 0.290 92 V C -0.095 176.074 176.094 0.124 0.000 1.030 92 V CA -0.529 61.757 62.300 -0.022 0.000 0.881 92 V CB 1.281 33.053 31.823 -0.085 0.000 0.983 92 V HN 0.530 nan 8.190 nan 0.000 0.445 93 F N 1.783 121.774 119.950 0.069 0.000 2.631 93 F HA 0.844 5.703 4.527 0.553 0.000 0.328 93 F C 0.030 175.892 175.800 0.103 0.000 1.067 93 F CA -1.092 56.979 58.000 0.118 0.000 0.969 93 F CB 1.857 40.985 39.000 0.212 0.000 1.332 93 F HN 0.352 nan 8.300 nan 0.000 0.490 94 S N 0.772 116.598 115.700 0.210 0.000 2.480 94 S HA 0.364 5.170 4.470 0.560 0.000 0.286 94 S C 0.843 175.572 174.600 0.214 0.000 1.180 94 S CA -0.308 57.936 58.200 0.073 0.000 1.075 94 S CB 1.243 64.506 63.200 0.105 0.000 0.996 94 S HN 1.217 nan 8.310 nan 0.000 0.487 95 V N 3.077 123.019 119.914 0.046 0.000 3.026 95 V HA 0.011 4.467 4.120 0.560 0.000 0.265 95 V C 1.664 177.816 176.094 0.095 0.000 1.121 95 V CA 1.955 64.336 62.300 0.135 0.000 1.142 95 V CB -1.686 30.161 31.823 0.040 0.000 0.730 95 V HN 0.982 nan 8.190 nan 0.000 0.503 96 T N -3.547 111.058 114.554 0.084 0.000 3.122 96 T HA 0.197 4.883 4.350 0.560 0.000 0.250 96 T C 0.357 175.109 174.700 0.087 0.000 1.067 96 T CA 0.432 62.572 62.100 0.067 0.000 0.966 96 T CB -0.124 68.776 68.868 0.054 0.000 1.002 96 T HN 0.521 nan 8.240 nan 0.000 0.542 97 D N 0.594 121.075 120.400 0.133 0.000 2.346 97 D HA 0.340 5.317 4.640 0.560 0.000 0.255 97 D C 0.963 177.370 176.300 0.178 0.000 1.276 97 D CA -0.610 53.476 54.000 0.144 0.000 0.941 97 D CB 1.511 42.404 40.800 0.156 0.000 1.199 97 D HN -0.059 nan 8.370 nan 0.000 0.537 98 R N 2.254 122.831 120.500 0.128 0.000 2.117 98 R HA -0.061 4.615 4.340 0.560 0.000 0.243 98 R C 1.999 178.410 176.300 0.185 0.000 1.143 98 R CA 2.227 58.413 56.100 0.144 0.000 0.968 98 R CB -0.628 29.728 30.300 0.094 0.000 0.863 98 R HN 0.477 nan 8.270 nan 0.000 0.444 99 G N -0.852 108.034 108.800 0.142 0.000 2.440 99 G HA2 -0.330 3.967 3.960 0.560 0.000 0.218 99 G HA3 -0.330 3.967 3.960 0.560 0.000 0.218 99 G C 1.476 176.466 174.900 0.151 0.000 1.154 99 G CA 1.227 46.402 45.100 0.125 0.000 0.767 99 G HN 0.546 nan 8.290 nan 0.000 0.552 100 S N -0.001 115.820 115.700 0.201 0.000 2.402 100 S HA -0.053 4.753 4.470 0.560 0.000 0.229 100 S C 2.130 176.885 174.600 0.259 0.000 1.021 100 S CA 1.237 59.589 58.200 0.253 0.000 0.974 100 S CB -0.458 62.918 63.200 0.294 0.000 0.800 100 S HN 0.302 nan 8.310 nan 0.000 0.484 101 F N 3.014 122.968 119.950 0.007 0.000 2.134 101 F HA 0.028 4.893 4.527 0.564 0.000 0.299 101 F C 2.401 178.048 175.800 -0.254 0.000 1.097 101 F CA 1.699 59.475 58.000 -0.374 0.000 1.264 101 F CB -0.365 38.346 39.000 -0.481 0.000 1.001 101 F HN 0.109 nan 8.300 nan 0.000 0.479 102 E N 0.387 120.524 120.200 -0.105 0.000 2.150 102 E HA -0.186 4.500 4.350 0.560 0.000 0.193 102 E C 2.084 178.669 176.600 -0.024 0.000 0.985 102 E CA 1.008 57.357 56.400 -0.086 0.000 0.814 102 E CB -0.465 29.272 29.700 0.062 0.000 0.752 102 E HN 0.620 nan 8.360 nan 0.000 0.466 103 E N 0.405 120.609 120.200 0.008 0.000 2.265 103 E HA -0.135 4.551 4.350 0.560 0.000 0.196 103 E C 1.910 178.540 176.600 0.050 0.000 0.996 103 E CA 0.176 56.590 56.400 0.023 0.000 0.832 103 E CB 0.041 29.823 29.700 0.137 0.000 0.756 103 E HN 0.185 nan 8.360 nan 0.000 0.491 104 I N 0.410 120.971 120.570 -0.014 0.000 2.264 104 I HA -0.283 4.223 4.170 0.560 0.000 0.248 104 I C 1.868 177.942 176.117 -0.071 0.000 1.111 104 I CA 1.458 62.761 61.300 0.005 0.000 1.382 104 I CB -1.123 36.713 38.000 -0.275 0.000 1.060 104 I HN 0.184 nan 8.210 nan 0.000 0.418 105 Y N 1.578 121.796 120.300 -0.137 0.000 2.151 105 Y HA -0.257 4.628 4.550 0.559 0.000 0.284 105 Y C 2.616 178.425 175.900 -0.152 0.000 1.166 105 Y CA 1.568 59.580 58.100 -0.147 0.000 1.163 105 Y CB -0.713 37.641 38.460 -0.177 0.000 0.974 105 Y HN 0.169 nan 8.280 nan 0.000 0.511 106 K N -0.944 119.419 120.400 -0.061 0.000 2.026 106 K HA -0.165 4.491 4.320 0.560 0.000 0.208 106 K C 1.875 178.296 176.600 -0.299 0.000 1.048 106 K CA 1.752 57.884 56.287 -0.258 0.000 0.929 106 K CB -0.545 31.692 32.500 -0.438 0.000 0.713 106 K HN 0.190 nan 8.250 nan 0.000 0.439 107 F N 1.851 121.740 119.950 -0.102 0.000 2.102 107 F HA -0.192 4.665 4.527 0.550 0.000 0.298 107 F C 2.861 178.571 175.800 -0.150 0.000 1.105 107 F CA 1.287 59.221 58.000 -0.111 0.000 1.239 107 F CB -0.569 38.405 39.000 -0.043 0.000 0.991 107 F HN 0.125 nan 8.300 nan 0.000 0.474 108 Q N 0.919 120.758 119.800 0.065 0.000 2.084 108 Q HA -0.189 4.487 4.340 0.560 0.000 0.202 108 Q C 2.345 178.309 176.000 -0.059 0.000 0.978 108 Q CA 1.514 57.311 55.803 -0.010 0.000 0.844 108 Q CB -0.174 28.568 28.738 0.006 0.000 0.898 108 Q HN 0.380 nan 8.270 nan 0.000 0.426 109 R N -0.070 120.388 120.500 -0.071 0.000 2.081 109 R HA -0.150 4.526 4.340 0.560 0.000 0.235 109 R C 2.510 178.716 176.300 -0.158 0.000 1.131 109 R CA 1.733 57.772 56.100 -0.101 0.000 0.960 109 R CB -0.152 30.079 30.300 -0.114 0.000 0.856 109 R HN 0.418 nan 8.270 nan 0.000 0.436 110 Q N 0.328 119.982 119.800 -0.244 0.000 2.084 110 Q HA -0.149 4.527 4.340 0.560 0.000 0.202 110 Q C 2.164 178.074 176.000 -0.150 0.000 0.978 110 Q CA 1.438 57.050 55.803 -0.317 0.000 0.844 110 Q CB -0.140 28.259 28.738 -0.565 0.000 0.898 110 Q HN 0.366 nan 8.270 nan 0.000 0.426 111 I N 0.480 120.937 120.570 -0.189 0.000 2.179 111 I HA -0.294 4.212 4.170 0.560 0.000 0.242 111 I C 2.118 178.100 176.117 -0.225 0.000 1.088 111 I CA 1.115 62.232 61.300 -0.305 0.000 1.357 111 I CB -0.240 37.422 38.000 -0.564 0.000 1.051 111 I HN 0.204 nan 8.210 nan 0.000 0.409 112 L N 0.146 121.285 121.223 -0.140 0.000 2.131 112 L HA -0.200 4.476 4.340 0.560 0.000 0.210 112 L C 2.723 179.560 176.870 -0.055 0.000 1.092 112 L CA 1.199 55.997 54.840 -0.070 0.000 0.759 112 L CB -0.580 41.470 42.059 -0.016 0.000 0.903 112 L HN 0.257 nan 8.230 nan 0.000 0.435 113 R N -0.027 120.437 120.500 -0.059 0.000 2.073 113 R HA -0.105 4.571 4.340 0.560 0.000 0.229 113 R C 2.233 178.523 176.300 -0.015 0.000 1.120 113 R CA 1.043 57.126 56.100 -0.029 0.000 0.967 113 R CB -0.076 30.207 30.300 -0.027 0.000 0.862 113 R HN 0.089 nan 8.270 nan 0.000 0.436 114 V N 1.618 121.520 119.914 -0.020 0.000 2.295 114 V HA -0.230 4.226 4.120 0.560 0.000 0.246 114 V C 2.069 178.130 176.094 -0.055 0.000 1.049 114 V CA 1.715 64.003 62.300 -0.019 0.000 1.024 114 V CB -0.326 31.488 31.823 -0.014 0.000 0.648 114 V HN 0.282 nan 8.190 nan 0.000 0.447 115 K N -0.655 119.679 120.400 -0.110 0.000 2.288 115 K HA -0.071 4.585 4.320 0.560 0.000 0.201 115 K C 0.962 177.550 176.600 -0.020 0.000 1.048 115 K CA 0.741 56.959 56.287 -0.114 0.000 0.956 115 K CB -0.533 31.820 32.500 -0.244 0.000 0.746 115 K HN 0.514 nan 8.250 nan 0.000 0.461 116 D N 0.670 121.065 120.400 -0.008 0.000 2.723 116 D HA -0.180 4.796 4.640 0.560 0.000 0.236 116 D C -0.753 175.574 176.300 0.045 0.000 1.138 116 D CA 0.733 54.744 54.000 0.018 0.000 0.676 116 D CB -0.666 40.147 40.800 0.021 0.000 1.069 116 D HN 0.195 nan 8.370 nan 0.000 0.430 117 R N -0.756 119.779 120.500 0.059 0.000 2.888 117 R HA 0.406 5.082 4.340 0.560 0.000 0.266 117 R C 0.542 176.904 176.300 0.104 0.000 1.020 117 R CA -0.764 55.401 56.100 0.108 0.000 0.963 117 R CB 1.001 31.413 30.300 0.188 0.000 1.197 117 R HN -0.165 nan 8.270 nan 0.000 0.481 118 D N 0.813 121.283 120.400 0.117 0.000 2.333 118 D HA -0.026 4.951 4.640 0.560 0.000 0.208 118 D C -0.095 176.289 176.300 0.139 0.000 0.984 118 D CA 0.973 55.034 54.000 0.102 0.000 0.873 118 D CB 0.607 41.455 40.800 0.080 0.000 0.935 118 D HN 0.549 nan 8.370 nan 0.000 0.521 119 E N -0.961 119.366 120.200 0.213 0.000 2.430 119 E HA 0.550 5.236 4.350 0.560 0.000 0.279 119 E C -1.458 175.382 176.600 0.400 0.000 1.003 119 E CA -0.995 55.578 56.400 0.287 0.000 0.801 119 E CB 2.150 32.034 29.700 0.307 0.000 1.313 119 E HN -0.151 nan 8.360 nan 0.000 0.459 120 F N 0.357 120.368 119.950 0.101 0.000 2.672 120 F HA 0.372 4.830 4.527 -0.115 0.000 0.311 120 F C -2.768 172.799 175.800 -0.387 0.000 1.113 120 F CA -1.911 55.990 58.000 -0.165 0.000 0.996 120 F CB 2.161 41.145 39.000 -0.027 0.000 1.286 120 F HN 0.295 nan 8.300 nan 0.000 0.441 121 P HA 0.203 nan 4.420 nan 0.000 0.258 121 P C -0.968 176.251 177.300 -0.134 0.000 1.187 121 P CA 0.898 63.482 63.100 -0.860 0.000 0.767 121 P CB 0.116 31.223 31.700 -0.989 0.000 0.770 122 M N 3.126 122.712 119.600 -0.024 0.000 2.578 122 M HA 0.523 5.339 4.480 0.560 0.000 0.276 122 M C -0.845 175.481 176.300 0.045 0.000 1.245 122 M CA -0.791 54.569 55.300 0.100 0.000 0.871 122 M CB 2.899 35.589 32.600 0.150 0.000 1.722 122 M HN 0.166 nan 8.290 nan 0.000 0.473 123 I N 1.775 122.363 120.570 0.030 0.000 2.619 123 I HA 0.561 5.067 4.170 0.560 0.000 0.292 123 I C -2.005 174.134 176.117 0.037 0.000 1.100 123 I CA -1.049 60.259 61.300 0.014 0.000 1.043 123 I CB 1.885 39.850 38.000 -0.058 0.000 1.239 123 I HN 0.696 nan 8.210 nan 0.000 0.420 124 L N 8.448 129.738 121.223 0.112 0.000 2.265 124 L HA 0.546 5.222 4.340 0.560 0.000 0.288 124 L C -1.155 175.828 176.870 0.188 0.000 1.058 124 L CA -0.069 54.903 54.840 0.219 0.000 0.809 124 L CB 0.880 43.143 42.059 0.340 0.000 1.179 124 L HN 0.388 nan 8.230 nan 0.000 0.429 125 I N 5.290 125.903 120.570 0.072 0.000 2.382 125 I HA 0.363 4.869 4.170 0.560 0.000 0.286 125 I C 0.632 176.531 176.117 -0.362 0.000 1.002 125 I CA -0.480 60.720 61.300 -0.166 0.000 1.135 125 I CB 1.186 39.048 38.000 -0.229 0.000 1.288 125 I HN 0.721 nan 8.210 nan 0.000 0.448 126 G N 5.254 113.749 108.800 -0.508 0.000 2.546 126 G HA2 0.241 4.537 3.960 0.560 0.000 0.320 126 G HA3 0.241 4.537 3.960 0.560 0.000 0.320 126 G C -0.037 174.542 174.900 -0.535 0.000 0.984 126 G CA -0.268 44.285 45.100 -0.912 0.000 1.183 126 G HN 0.576 nan 8.290 nan 0.000 0.443 127 N N 1.255 119.662 118.700 -0.488 0.000 2.458 127 N HA 0.290 5.366 4.740 0.560 0.000 0.271 127 N C 0.732 176.137 175.510 -0.175 0.000 1.210 127 N CA -0.511 52.382 53.050 -0.262 0.000 0.978 127 N CB 0.503 38.879 38.487 -0.185 0.000 1.206 127 N HN 0.489 nan 8.380 nan 0.000 0.536 128 K N -0.936 119.395 120.400 -0.116 0.000 3.192 128 K HA -0.184 4.472 4.320 0.560 0.000 0.278 128 K C 0.231 176.786 176.600 -0.075 0.000 1.164 128 K CA 0.628 56.870 56.287 -0.075 0.000 0.816 128 K CB -2.135 30.349 32.500 -0.027 0.000 1.256 128 K HN 0.509 nan 8.250 nan 0.000 0.497 129 A N 1.509 124.270 122.820 -0.099 0.000 2.172 129 A HA -0.173 4.483 4.320 0.560 0.000 0.216 129 A C 1.925 179.473 177.584 -0.060 0.000 1.154 129 A CA 1.596 53.587 52.037 -0.077 0.000 0.701 129 A CB -0.252 18.690 19.000 -0.097 0.000 0.789 129 A HN 0.606 nan 8.150 nan 0.000 0.465 130 D N 0.138 120.492 120.400 -0.077 0.000 2.269 130 D HA -0.101 4.875 4.640 0.560 0.000 0.208 130 D C 0.799 177.078 176.300 -0.035 0.000 0.963 130 D CA 0.511 54.469 54.000 -0.070 0.000 0.864 130 D CB -0.348 40.385 40.800 -0.113 0.000 0.936 130 D HN 0.463 nan 8.370 nan 0.000 0.505 131 L N 2.275 123.486 121.223 -0.021 0.000 2.583 131 L HA 0.120 4.797 4.340 0.560 0.000 0.239 131 L C 0.713 177.608 176.870 0.042 0.000 1.347 131 L CA -0.369 54.478 54.840 0.012 0.000 1.246 131 L CB -0.031 42.036 42.059 0.014 0.000 1.496 131 L HN -0.072 nan 8.230 nan 0.000 0.413 132 D N -2.410 118.031 120.400 0.069 0.000 2.310 132 D HA -0.223 4.753 4.640 0.560 0.000 0.212 132 D C 1.281 177.652 176.300 0.118 0.000 0.965 132 D CA 1.229 55.285 54.000 0.093 0.000 0.879 132 D CB 0.048 40.918 40.800 0.117 0.000 0.921 132 D HN 0.363 nan 8.370 nan 0.000 0.510 133 H N -0.882 118.181 119.070 -0.010 0.000 2.505 133 H HA 0.350 5.243 4.556 0.560 0.000 0.286 133 H C 0.378 175.706 175.328 -0.001 0.000 1.072 133 H CA 0.005 56.050 56.048 -0.006 0.000 1.141 133 H CB 0.466 30.225 29.762 -0.005 0.000 1.550 133 H HN 0.231 nan 8.280 nan 0.000 0.547 134 Q N -0.082 119.761 119.800 0.071 0.000 2.139 134 Q HA 0.219 4.895 4.340 0.560 0.000 0.219 134 Q C -0.020 175.993 176.000 0.021 0.000 0.805 134 Q CA -0.209 55.620 55.803 0.043 0.000 1.024 134 Q CB 1.354 30.122 28.738 0.049 0.000 1.163 134 Q HN 0.220 nan 8.270 nan 0.000 0.485 135 R N 1.088 121.588 120.500 -0.000 0.000 2.489 135 R HA 0.071 4.747 4.340 0.560 0.000 0.287 135 R C 0.717 177.007 176.300 -0.016 0.000 1.053 135 R CA 0.543 56.639 56.100 -0.007 0.000 1.036 135 R CB 0.501 30.787 30.300 -0.024 0.000 0.966 135 R HN 0.268 nan 8.270 nan 0.000 0.432 136 Q N 0.945 120.741 119.800 -0.008 0.000 2.281 136 Q HA 0.148 4.824 4.340 0.560 0.000 0.215 136 Q C -0.396 175.556 176.000 -0.080 0.000 0.867 136 Q CA 0.214 56.004 55.803 -0.022 0.000 0.940 136 Q CB 1.264 30.009 28.738 0.011 0.000 1.111 136 Q HN 0.294 nan 8.270 nan 0.000 0.513 137 V N 1.474 121.321 119.914 -0.112 0.000 2.577 137 V HA 0.241 4.697 4.120 0.560 0.000 0.303 137 V C 0.220 176.217 176.094 -0.161 0.000 1.042 137 V CA -0.893 61.245 62.300 -0.269 0.000 0.872 137 V CB 1.722 33.258 31.823 -0.479 0.000 0.998 137 V HN 0.209 nan 8.190 nan 0.000 0.423 138 T N 0.764 115.217 114.554 -0.167 0.000 2.849 138 T HA 0.222 4.908 4.350 0.560 0.000 0.284 138 T C 0.944 175.615 174.700 -0.048 0.000 1.004 138 T CA 0.035 62.085 62.100 -0.083 0.000 1.021 138 T CB 1.441 70.268 68.868 -0.068 0.000 1.013 138 T HN 0.690 nan 8.240 nan 0.000 0.527 139 Q N 0.096 119.911 119.800 0.024 0.000 2.084 139 Q HA -0.187 4.490 4.340 0.560 0.000 0.202 139 Q C 2.185 178.213 176.000 0.047 0.000 0.978 139 Q CA 1.938 57.809 55.803 0.114 0.000 0.844 139 Q CB -0.169 28.641 28.738 0.119 0.000 0.898 139 Q HN 0.932 nan 8.270 nan 0.000 0.426 140 E N 0.026 120.227 120.200 0.002 0.000 2.118 140 E HA -0.231 4.455 4.350 0.560 0.000 0.195 140 E C 1.680 178.245 176.600 -0.058 0.000 0.992 140 E CA 1.385 57.775 56.400 -0.018 0.000 0.804 140 E CB 0.102 29.794 29.700 -0.013 0.000 0.741 140 E HN 0.444 nan 8.360 nan 0.000 0.458 141 E N -0.720 119.424 120.200 -0.092 0.000 2.106 141 E HA -0.127 4.559 4.350 0.560 0.000 0.192 141 E C 2.029 178.565 176.600 -0.107 0.000 0.984 141 E CA 0.760 57.099 56.400 -0.101 0.000 0.806 141 E CB -0.140 29.431 29.700 -0.215 0.000 0.750 141 E HN 0.389 nan 8.360 nan 0.000 0.458 142 G N 1.082 109.727 108.800 -0.258 0.000 2.402 142 G HA2 -0.297 3.999 3.960 0.560 0.000 0.216 142 G HA3 -0.297 3.999 3.960 0.560 0.000 0.216 142 G C 1.420 175.823 174.900 -0.828 0.000 1.162 142 G CA 0.517 45.298 45.100 -0.532 0.000 0.777 142 G HN 0.181 nan 8.290 nan 0.000 0.539 143 Q N -0.590 118.885 119.800 -0.540 0.000 2.084 143 Q HA -0.149 4.527 4.340 0.560 0.000 0.202 143 Q C 2.574 178.502 176.000 -0.121 0.000 0.978 143 Q CA 1.517 57.182 55.803 -0.230 0.000 0.844 143 Q CB -0.163 28.564 28.738 -0.018 0.000 0.898 143 Q HN 0.482 nan 8.270 nan 0.000 0.426 144 Q N 0.911 120.659 119.800 -0.086 0.000 2.084 144 Q HA -0.173 4.503 4.340 0.560 0.000 0.202 144 Q C 1.833 177.810 176.000 -0.039 0.000 0.978 144 Q CA 1.207 56.991 55.803 -0.032 0.000 0.844 144 Q CB -0.364 28.374 28.738 -0.000 0.000 0.898 144 Q HN 0.354 nan 8.270 nan 0.000 0.426 145 L N 0.233 121.417 121.223 -0.065 0.000 2.046 145 L HA -0.029 4.647 4.340 0.560 0.000 0.208 145 L C 2.114 178.907 176.870 -0.129 0.000 1.077 145 L CA 2.318 57.069 54.840 -0.148 0.000 0.747 145 L CB -1.214 40.656 42.059 -0.314 0.000 0.896 145 L HN 0.253 nan 8.230 nan 0.000 0.432 146 A N -0.581 122.173 122.820 -0.110 0.000 1.933 146 A HA -0.220 4.436 4.320 0.560 0.000 0.218 146 A C 2.438 180.025 177.584 0.004 0.000 1.175 146 A CA 1.744 53.768 52.037 -0.022 0.000 0.628 146 A CB -0.551 18.475 19.000 0.044 0.000 0.814 146 A HN 0.502 nan 8.150 nan 0.000 0.444 147 R N -0.795 119.703 120.500 -0.004 0.000 2.081 147 R HA -0.153 4.523 4.340 0.560 0.000 0.235 147 R C 2.476 178.785 176.300 0.014 0.000 1.131 147 R CA 1.733 57.840 56.100 0.012 0.000 0.960 147 R CB -0.341 29.965 30.300 0.009 0.000 0.856 147 R HN 0.695 nan 8.270 nan 0.000 0.436 148 Q N 0.286 120.091 119.800 0.008 0.000 2.124 148 Q HA -0.094 4.582 4.340 0.560 0.000 0.202 148 Q C 1.907 177.925 176.000 0.031 0.000 0.977 148 Q CA 1.122 56.941 55.803 0.026 0.000 0.850 148 Q CB 0.047 28.816 28.738 0.051 0.000 0.901 148 Q HN 0.348 nan 8.270 nan 0.000 0.429 149 L N 0.201 121.431 121.223 0.010 0.000 2.591 149 L HA 0.059 4.735 4.340 0.560 0.000 0.228 149 L C 0.049 176.946 176.870 0.045 0.000 1.133 149 L CA 0.090 54.942 54.840 0.020 0.000 0.880 149 L CB -0.023 42.026 42.059 -0.017 0.000 1.033 149 L HN 0.133 nan 8.230 nan 0.000 0.450 150 K N 0.557 120.983 120.400 0.044 0.000 3.148 150 K HA -0.158 4.498 4.320 0.560 0.000 0.267 150 K C -0.449 176.200 176.600 0.081 0.000 0.996 150 K CA 0.573 56.895 56.287 0.058 0.000 0.737 150 K CB -1.816 30.721 32.500 0.061 0.000 1.308 150 K HN 0.359 nan 8.250 nan 0.000 0.470 151 V N -4.328 115.632 119.914 0.077 0.000 3.141 151 V HA 0.551 5.007 4.120 0.560 0.000 0.312 151 V C 0.483 176.637 176.094 0.100 0.000 1.157 151 V CA -1.035 61.322 62.300 0.094 0.000 1.041 151 V CB 2.078 33.957 31.823 0.093 0.000 1.071 151 V HN 0.089 nan 8.190 nan 0.000 0.441 152 T N 2.343 116.956 114.554 0.099 0.000 2.907 152 T HA 0.402 5.088 4.350 0.560 0.000 0.298 152 T C -0.956 173.841 174.700 0.161 0.000 1.017 152 T CA 0.544 62.705 62.100 0.102 0.000 1.118 152 T CB 0.226 69.128 68.868 0.056 0.000 0.948 152 T HN 0.756 nan 8.240 nan 0.000 0.531 153 Y N 2.915 123.230 120.300 0.025 0.000 2.377 153 Y HA 0.666 5.548 4.550 0.553 0.000 0.339 153 Y C -0.632 175.271 175.900 0.004 0.000 1.011 153 Y CA -1.605 56.516 58.100 0.035 0.000 1.093 153 Y CB 1.242 39.742 38.460 0.066 0.000 1.201 153 Y HN 0.581 nan 8.280 nan 0.000 0.455 154 M N 5.027 124.296 119.600 -0.552 0.000 2.326 154 M HA 0.331 5.147 4.480 0.560 0.000 0.292 154 M C -1.163 174.659 176.300 -0.797 0.000 1.081 154 M CA -0.498 54.462 55.300 -0.567 0.000 0.919 154 M CB 2.415 34.832 32.600 -0.306 0.000 1.634 154 M HN 0.608 nan 8.290 nan 0.000 0.451 155 E N 1.596 121.409 120.200 -0.645 0.000 2.277 155 E HA 0.763 5.449 4.350 0.560 0.000 0.274 155 E C -0.880 175.542 176.600 -0.296 0.000 1.022 155 E CA -0.528 55.598 56.400 -0.456 0.000 0.853 155 E CB 1.927 31.449 29.700 -0.298 0.000 1.086 155 E HN 0.679 nan 8.360 nan 0.000 0.397 156 A N 1.504 124.171 122.820 -0.256 0.000 2.566 156 A HA 0.637 5.294 4.320 0.560 0.000 0.292 156 A C -1.152 176.332 177.584 -0.166 0.000 1.112 156 A CA -0.635 51.284 52.037 -0.197 0.000 0.707 156 A CB 2.272 21.151 19.000 -0.202 0.000 1.302 156 A HN 0.381 nan 8.150 nan 0.000 0.409 157 S N -0.485 115.128 115.700 -0.144 0.000 2.736 157 S HA 0.537 5.343 4.470 0.560 0.000 0.285 157 S C 0.649 175.159 174.600 -0.150 0.000 1.163 157 S CA 0.294 58.404 58.200 -0.150 0.000 1.025 157 S CB 1.232 64.334 63.200 -0.164 0.000 1.030 157 S HN 1.979 nan 8.310 nan 0.000 0.486 158 A N 4.907 127.656 122.820 -0.118 0.000 1.969 158 A HA -0.016 4.640 4.320 0.560 0.000 0.218 158 A C 1.953 179.338 177.584 -0.332 0.000 1.169 158 A CA 1.755 53.751 52.037 -0.068 0.000 0.635 158 A CB -0.487 18.588 19.000 0.125 0.000 0.810 158 A HN 0.844 nan 8.150 nan 0.000 0.445 159 K N 0.306 120.280 120.400 -0.711 0.000 2.025 159 K HA -0.076 4.581 4.320 0.560 0.000 0.207 159 K C 1.515 177.716 176.600 -0.665 0.000 1.049 159 K CA 1.819 57.288 56.287 -1.363 0.000 0.933 159 K CB -0.315 31.526 32.500 -1.099 0.000 0.714 159 K HN 0.647 nan 8.250 nan 0.000 0.438 160 I N -2.533 117.809 120.570 -0.379 0.000 3.928 160 I HA 0.240 4.746 4.170 0.560 0.000 0.335 160 I C 0.031 176.052 176.117 -0.160 0.000 1.325 160 I CA -0.461 60.701 61.300 -0.230 0.000 1.107 160 I CB 0.162 38.058 38.000 -0.172 0.000 1.014 160 I HN 0.113 nan 8.210 nan 0.000 0.400 161 R N 1.771 122.176 120.500 -0.159 0.000 3.264 161 R HA -0.163 4.513 4.340 0.560 0.000 0.251 161 R C -0.233 176.020 176.300 -0.078 0.000 0.971 161 R CA 0.456 56.503 56.100 -0.089 0.000 0.658 161 R CB -1.052 29.214 30.300 -0.056 0.000 1.095 161 R HN 0.710 nan 8.270 nan 0.000 0.443 162 M N 1.514 121.056 119.600 -0.097 0.000 2.108 162 M HA 0.168 4.984 4.480 0.560 0.000 0.354 162 M C 0.208 176.450 176.300 -0.096 0.000 1.229 162 M CA 0.057 55.302 55.300 -0.092 0.000 1.081 162 M CB 0.851 33.389 32.600 -0.103 0.000 1.606 162 M HN 0.380 nan 8.290 nan 0.000 0.467 163 N N 2.218 120.865 118.700 -0.088 0.000 2.741 163 N HA -0.171 4.905 4.740 0.560 0.000 0.251 163 N C 0.392 175.844 175.510 -0.098 0.000 1.112 163 N CA 0.851 53.839 53.050 -0.104 0.000 0.750 163 N CB -1.534 36.871 38.487 -0.138 0.000 1.119 163 N HN 0.541 nan 8.380 nan 0.000 0.561 164 V N 0.093 119.980 119.914 -0.044 0.000 2.255 164 V HA -0.173 4.283 4.120 0.560 0.000 0.243 164 V C 1.844 177.998 176.094 0.099 0.000 1.038 164 V CA 2.049 64.370 62.300 0.036 0.000 1.008 164 V CB -0.273 31.607 31.823 0.096 0.000 0.645 164 V HN 0.203 nan 8.190 nan 0.000 0.449 165 D N -0.208 120.248 120.400 0.093 0.000 2.123 165 D HA -0.197 4.780 4.640 0.560 0.000 0.196 165 D C 2.306 178.464 176.300 -0.237 0.000 0.992 165 D CA 1.276 55.298 54.000 0.038 0.000 0.833 165 D CB -0.301 40.428 40.800 -0.117 0.000 0.954 165 D HN 0.461 nan 8.370 nan 0.000 0.455 166 Q N 0.407 120.092 119.800 -0.191 0.000 2.124 166 Q HA -0.007 4.669 4.340 0.560 0.000 0.202 166 Q C 2.129 178.062 176.000 -0.111 0.000 0.977 166 Q CA 1.533 57.247 55.803 -0.148 0.000 0.850 166 Q CB -0.313 28.364 28.738 -0.102 0.000 0.901 166 Q HN 0.282 nan 8.270 nan 0.000 0.429 167 A N -0.248 122.468 122.820 -0.174 0.000 1.877 167 A HA -0.154 4.502 4.320 0.560 0.000 0.216 167 A C 1.764 179.145 177.584 -0.338 0.000 1.186 167 A CA 1.266 53.131 52.037 -0.287 0.000 0.620 167 A CB -0.735 18.015 19.000 -0.417 0.000 0.822 167 A HN 0.356 nan 8.150 nan 0.000 0.443 168 F N -0.530 119.227 119.950 -0.323 0.000 2.163 168 F HA -0.069 4.796 4.527 0.564 0.000 0.297 168 F C 2.413 178.168 175.800 -0.076 0.000 1.094 168 F CA 1.630 59.411 58.000 -0.366 0.000 1.290 168 F CB -0.690 37.717 39.000 -0.989 0.000 1.017 168 F HN 0.360 nan 8.300 nan 0.000 0.483 169 H N -1.068 118.026 119.070 0.041 0.000 2.319 169 H HA -0.204 4.687 4.556 0.557 0.000 0.299 169 H C 2.044 177.360 175.328 -0.019 0.000 1.092 169 H CA 1.318 57.392 56.048 0.045 0.000 1.302 169 H CB -0.022 29.779 29.762 0.064 0.000 1.373 169 H HN 0.154 nan 8.280 nan 0.000 0.497 170 E N 1.093 121.342 120.200 0.081 0.000 2.106 170 E HA -0.126 4.560 4.350 0.560 0.000 0.192 170 E C 2.115 178.687 176.600 -0.046 0.000 0.984 170 E CA 0.343 56.745 56.400 0.003 0.000 0.806 170 E CB -0.188 29.494 29.700 -0.029 0.000 0.750 170 E HN 0.227 nan 8.360 nan 0.000 0.458 171 L N -0.300 120.870 121.223 -0.088 0.000 2.046 171 L HA -0.125 4.551 4.340 0.560 0.000 0.208 171 L C 2.155 178.926 176.870 -0.166 0.000 1.077 171 L CA 1.449 56.212 54.840 -0.129 0.000 0.747 171 L CB -0.651 41.309 42.059 -0.165 0.000 0.896 171 L HN 0.094 nan 8.230 nan 0.000 0.432 172 V N -0.096 119.729 119.914 -0.149 0.000 2.343 172 V HA -0.283 4.173 4.120 0.560 0.000 0.247 172 V C 2.724 178.689 176.094 -0.215 0.000 1.051 172 V CA 1.950 64.086 62.300 -0.273 0.000 1.036 172 V CB -0.680 31.053 31.823 -0.150 0.000 0.654 172 V HN 0.463 nan 8.190 nan 0.000 0.451 173 R N -0.493 119.950 120.500 -0.096 0.000 2.091 173 R HA -0.136 4.540 4.340 0.560 0.000 0.238 173 R C 2.238 178.514 176.300 -0.038 0.000 1.136 173 R CA 1.499 57.570 56.100 -0.050 0.000 0.959 173 R CB -0.585 29.709 30.300 -0.011 0.000 0.856 173 R HN 0.414 nan 8.270 nan 0.000 0.437 174 V N 1.444 121.331 119.914 -0.044 0.000 2.307 174 V HA -0.232 4.224 4.120 0.560 0.000 0.245 174 V C 2.282 178.389 176.094 0.023 0.000 1.045 174 V CA 1.703 64.020 62.300 0.029 0.000 1.024 174 V CB -0.369 31.455 31.823 0.001 0.000 0.651 174 V HN 0.262 nan 8.190 nan 0.000 0.449 175 I N -0.354 120.102 120.570 -0.190 0.000 2.163 175 I HA -0.301 4.205 4.170 0.560 0.000 0.243 175 I C 2.757 178.818 176.117 -0.094 0.000 1.085 175 I CA 1.774 62.912 61.300 -0.270 0.000 1.347 175 I CB -0.467 37.220 38.000 -0.521 0.000 1.044 175 I HN 0.225 nan 8.210 nan 0.000 0.408 176 R N 0.610 121.050 120.500 -0.099 0.000 2.081 176 R HA -0.213 4.463 4.340 0.560 0.000 0.235 176 R C 2.321 178.652 176.300 0.051 0.000 1.131 176 R CA 1.402 57.507 56.100 0.009 0.000 0.960 176 R CB -0.305 30.000 30.300 0.008 0.000 0.856 176 R HN 0.123 nan 8.270 nan 0.000 0.436 177 K N 0.451 120.887 120.400 0.060 0.000 2.097 177 K HA -0.100 4.556 4.320 0.560 0.000 0.205 177 K C 1.550 178.175 176.600 0.041 0.000 1.050 177 K CA 1.393 57.706 56.287 0.042 0.000 0.938 177 K CB -0.269 32.246 32.500 0.026 0.000 0.718 177 K HN -0.000 nan 8.250 nan 0.000 0.442 178 F N 1.191 121.096 119.950 -0.074 0.000 2.269 178 F HA -0.094 4.905 4.527 0.786 0.000 0.301 178 F C 1.856 177.631 175.800 -0.041 0.000 1.082 178 F CA 1.349 59.304 58.000 -0.074 0.000 1.360 178 F CB -0.038 38.877 39.000 -0.141 0.000 1.041 178 F HN 0.169 nan 8.300 nan 0.000 0.512 179 Q N -0.107 119.780 119.800 0.144 0.000 2.360 179 Q HA 0.114 4.790 4.340 0.560 0.000 0.202 179 Q C 1.197 177.234 176.000 0.062 0.000 0.915 179 Q CA 0.315 56.178 55.803 0.100 0.000 0.943 179 Q CB -0.117 28.687 28.738 0.109 0.000 1.064 179 Q HN 0.490 nan 8.270 nan 0.000 0.511 180 E N 0.000 120.223 120.200 0.038 0.000 2.725 180 E HA 0.000 4.686 4.350 0.560 0.000 0.291 180 E CA 0.000 56.411 56.400 0.019 0.000 0.976 180 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 180 E HN 0.000 nan 8.360 nan 0.000 0.440