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 1jke_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIALIQRVTR ASVTVEGEVT GEIGAGLLVL LGVEKDDDEQ KANRLCERVL DATA SEQUENCE GYRIFSDAEG KMNLNVQQAG GSVLVVSQFT LAADTERGMR PSFSKGASPD DATA SEQUENCE RAEALYDYFV ERCRQQEMNT QTGRFAADMQ VSLVNDGPVT FWLQV 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 0.000 176.225 176.300 -0.125 0.000 1.140 1 M CA 0.000 55.276 55.300 -0.040 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.019 0.000 1.302 2 I N 2.751 123.182 120.570 -0.232 0.000 2.474 2 I HA 0.788 4.958 4.170 0.001 0.000 0.294 2 I C -0.383 175.449 176.117 -0.476 0.000 1.005 2 I CA -0.675 60.348 61.300 -0.461 0.000 1.113 2 I CB 2.158 39.749 38.000 -0.682 0.000 1.289 2 I HN 0.711 nan 8.210 nan 0.000 0.436 3 A N 7.051 129.568 122.820 -0.504 0.000 2.340 3 A HA 0.557 4.877 4.320 0.001 0.000 0.297 3 A C -1.055 176.317 177.584 -0.353 0.000 1.195 3 A CA -0.440 51.374 52.037 -0.372 0.000 0.769 3 A CB 1.035 19.887 19.000 -0.246 0.000 1.163 3 A HN 0.616 nan 8.150 nan 0.000 0.472 4 L N 6.044 127.095 121.223 -0.286 0.000 2.259 4 L HA 0.567 4.908 4.340 0.001 0.000 0.288 4 L C -0.398 176.445 176.870 -0.045 0.000 1.051 4 L CA -0.258 54.495 54.840 -0.144 0.000 0.824 4 L CB 0.200 42.199 42.059 -0.100 0.000 1.206 4 L HN 0.722 nan 8.230 nan 0.000 0.429 5 I N 2.423 123.007 120.570 0.024 0.000 2.460 5 I HA 0.528 4.699 4.170 0.001 0.000 0.298 5 I C -0.806 175.368 176.117 0.095 0.000 0.989 5 I CA -0.692 60.650 61.300 0.070 0.000 1.173 5 I CB 1.976 40.037 38.000 0.102 0.000 1.338 5 I HN 0.589 nan 8.210 nan 0.000 0.456 6 Q N 4.592 124.437 119.800 0.075 0.000 2.337 6 Q HA 0.431 4.771 4.340 0.001 0.000 0.270 6 Q C -1.008 175.020 176.000 0.047 0.000 1.043 6 Q CA -0.839 54.994 55.803 0.049 0.000 0.794 6 Q CB 3.063 31.818 28.738 0.027 0.000 1.281 6 Q HN 0.603 nan 8.270 nan 0.000 0.446 7 R N 2.140 122.638 120.500 -0.003 0.000 2.316 7 R HA 0.332 4.673 4.340 0.001 0.000 0.314 7 R C -0.470 175.830 176.300 0.001 0.000 1.069 7 R CA -0.127 55.929 56.100 -0.074 0.000 0.959 7 R CB 0.336 30.488 30.300 -0.247 0.000 0.987 7 R HN 0.496 nan 8.270 nan 0.000 0.446 8 V N 0.976 120.933 119.914 0.073 0.000 3.074 8 V HA 0.483 4.604 4.120 0.001 0.000 0.314 8 V C 0.697 176.852 176.094 0.101 0.000 1.117 8 V CA -0.251 62.093 62.300 0.075 0.000 1.014 8 V CB 1.839 33.707 31.823 0.074 0.000 1.057 8 V HN 0.876 nan 8.190 nan 0.000 0.438 9 T N -1.202 113.395 114.554 0.072 0.000 3.037 9 T HA 0.332 4.682 4.350 0.001 0.000 0.252 9 T C 0.581 175.319 174.700 0.062 0.000 1.073 9 T CA 0.579 62.722 62.100 0.072 0.000 1.091 9 T CB -0.179 68.720 68.868 0.051 0.000 0.935 9 T HN 1.187 nan 8.240 nan 0.000 0.488 10 R N -0.386 120.148 120.500 0.056 0.000 2.687 10 R HA 0.733 5.073 4.340 0.001 0.000 0.265 10 R C -2.249 174.078 176.300 0.045 0.000 1.048 10 R CA -0.997 55.131 56.100 0.048 0.000 0.884 10 R CB 0.821 31.142 30.300 0.036 0.000 1.258 10 R HN 0.222 nan 8.270 nan 0.000 0.469 11 A N 0.960 123.806 122.820 0.044 0.000 2.577 11 A HA 0.739 5.060 4.320 0.001 0.000 0.297 11 A C -1.337 176.269 177.584 0.037 0.000 1.060 11 A CA -0.222 51.839 52.037 0.041 0.000 0.697 11 A CB 1.948 20.978 19.000 0.050 0.000 1.281 11 A HN 1.276 nan 8.150 nan 0.000 0.402 12 S N -0.057 115.662 115.700 0.031 0.000 2.533 12 S HA 0.742 5.212 4.470 0.001 0.000 0.271 12 S C -1.292 173.324 174.600 0.026 0.000 1.143 12 S CA -0.504 57.713 58.200 0.029 0.000 0.891 12 S CB 1.231 64.445 63.200 0.024 0.000 1.105 12 S HN 2.149 nan 8.310 nan 0.000 0.468 13 V N 2.542 122.473 119.914 0.029 0.000 2.540 13 V HA 0.895 5.015 4.120 0.001 0.000 0.302 13 V C -0.503 175.604 176.094 0.021 0.000 1.035 13 V CA 0.247 62.561 62.300 0.024 0.000 0.873 13 V CB 1.609 33.451 31.823 0.032 0.000 0.992 13 V HN 1.378 nan 8.190 nan 0.000 0.428 14 T N 3.297 117.859 114.554 0.013 0.000 2.893 14 T HA 0.772 5.123 4.350 0.001 0.000 0.291 14 T C -0.974 173.730 174.700 0.007 0.000 1.028 14 T CA -0.746 61.361 62.100 0.012 0.000 0.995 14 T CB 1.715 70.588 68.868 0.009 0.000 1.051 14 T HN 0.634 nan 8.240 nan 0.000 0.470 15 V N 2.673 122.592 119.914 0.008 0.000 2.349 15 V HA 0.415 4.536 4.120 0.001 0.000 0.284 15 V C 0.302 176.399 176.094 0.004 0.000 1.014 15 V CA -0.657 61.646 62.300 0.004 0.000 0.826 15 V CB 0.463 32.291 31.823 0.007 0.000 1.009 15 V HN 1.160 nan 8.190 nan 0.000 0.431 16 E N 3.744 123.945 120.200 0.001 0.000 2.297 16 E HA -0.303 4.047 4.350 0.001 0.000 0.228 16 E C 1.341 177.943 176.600 0.004 0.000 1.213 16 E CA 0.662 57.063 56.400 0.002 0.000 0.712 16 E CB -1.097 28.604 29.700 0.001 0.000 1.202 16 E HN 1.454 nan 8.360 nan 0.000 0.376 17 G N 0.245 109.047 108.800 0.005 0.000 2.267 17 G HA2 -0.384 3.577 3.960 0.001 0.000 0.257 17 G HA3 -0.384 3.577 3.960 0.001 0.000 0.257 17 G C 0.139 175.045 174.900 0.009 0.000 0.998 17 G CA 0.537 45.641 45.100 0.006 0.000 0.620 17 G HN 0.375 nan 8.290 nan 0.000 0.529 18 E N 0.984 121.190 120.200 0.010 0.000 2.257 18 E HA 0.484 4.835 4.350 0.001 0.000 0.278 18 E C 0.533 177.143 176.600 0.016 0.000 1.049 18 E CA -0.364 56.044 56.400 0.013 0.000 0.876 18 E CB 0.999 30.708 29.700 0.014 0.000 1.035 18 E HN 0.312 nan 8.360 nan 0.000 0.419 19 V N 5.817 125.742 119.914 0.017 0.000 2.397 19 V HA 0.027 4.148 4.120 0.001 0.000 0.262 19 V C 1.491 177.600 176.094 0.026 0.000 1.047 19 V CA 0.763 63.075 62.300 0.021 0.000 1.003 19 V CB 0.330 32.164 31.823 0.019 0.000 1.037 19 V HN 0.977 nan 8.190 nan 0.000 0.480 20 T N 1.290 115.863 114.554 0.032 0.000 3.054 20 T HA 0.290 4.640 4.350 0.001 0.000 0.259 20 T C 0.773 175.501 174.700 0.046 0.000 1.092 20 T CA 0.585 62.710 62.100 0.041 0.000 1.121 20 T CB 0.338 69.237 68.868 0.050 0.000 0.912 20 T HN 0.907 nan 8.240 nan 0.000 0.489 21 G N -0.261 108.565 108.800 0.044 0.000 2.732 21 G HA2 0.543 4.504 3.960 0.001 0.000 0.296 21 G HA3 0.543 4.504 3.960 0.001 0.000 0.296 21 G C -2.159 172.765 174.900 0.040 0.000 1.448 21 G CA -0.725 44.402 45.100 0.046 0.000 0.911 21 G HN 0.352 nan 8.290 nan 0.000 0.528 22 E N 0.317 120.538 120.200 0.036 0.000 2.354 22 E HA 0.608 4.958 4.350 0.001 0.000 0.283 22 E C -1.033 175.587 176.600 0.033 0.000 0.938 22 E CA -0.884 55.537 56.400 0.034 0.000 0.777 22 E CB 2.334 32.050 29.700 0.027 0.000 1.222 22 E HN 0.837 nan 8.360 nan 0.000 0.423 23 I N 0.019 120.612 120.570 0.037 0.000 3.174 23 I HA 0.858 5.028 4.170 0.001 0.000 0.313 23 I C 0.227 176.368 176.117 0.040 0.000 1.155 23 I CA -0.867 60.456 61.300 0.038 0.000 0.977 23 I CB 1.863 39.892 38.000 0.048 0.000 1.248 23 I HN 0.566 nan 8.210 nan 0.000 0.453 24 G N 1.104 109.927 108.800 0.038 0.000 3.182 24 G HA2 0.641 4.602 3.960 0.001 0.000 0.167 24 G HA3 0.641 4.602 3.960 0.001 0.000 0.167 24 G C -0.012 174.924 174.900 0.061 0.000 1.537 24 G CA -0.173 44.952 45.100 0.041 0.000 1.046 24 G HN 1.014 nan 8.290 nan 0.000 0.580 25 A N -1.273 121.587 122.820 0.066 0.000 2.498 25 A HA 0.610 4.930 4.320 0.001 0.000 0.239 25 A C 0.867 178.527 177.584 0.128 0.000 1.068 25 A CA 1.221 53.324 52.037 0.109 0.000 0.766 25 A CB -0.227 18.837 19.000 0.106 0.000 1.003 25 A HN 2.235 nan 8.150 nan 0.000 0.497 26 G N -0.059 108.887 108.800 0.243 0.000 2.470 26 G HA2 0.341 4.302 3.960 0.001 0.000 0.145 26 G HA3 0.341 4.302 3.960 0.001 0.000 0.145 26 G C -1.287 173.853 174.900 0.400 0.000 1.223 26 G CA -0.425 44.846 45.100 0.285 0.000 1.058 26 G HN 0.996 nan 8.290 nan 0.000 0.469 27 L N 0.490 121.883 121.223 0.283 0.000 2.386 27 L HA 0.714 5.054 4.340 0.001 0.000 0.271 27 L C -0.934 176.026 176.870 0.150 0.000 0.993 27 L CA -0.924 54.057 54.840 0.234 0.000 0.819 27 L CB 2.085 44.302 42.059 0.263 0.000 1.294 27 L HN 0.589 nan 8.230 nan 0.000 0.414 28 L N 4.056 125.348 121.223 0.115 0.000 2.272 28 L HA 0.538 4.878 4.340 0.001 0.000 0.289 28 L C -0.798 176.119 176.870 0.079 0.000 1.032 28 L CA -0.120 54.772 54.840 0.086 0.000 0.810 28 L CB 1.540 43.635 42.059 0.060 0.000 1.205 28 L HN 0.285 nan 8.230 nan 0.000 0.422 29 V N 7.056 127.020 119.914 0.084 0.000 2.334 29 V HA 0.364 4.484 4.120 0.001 0.000 0.281 29 V C 0.110 176.209 176.094 0.009 0.000 1.016 29 V CA -0.494 61.839 62.300 0.054 0.000 0.832 29 V CB 1.214 33.105 31.823 0.112 0.000 0.999 29 V HN 0.616 nan 8.190 nan 0.000 0.439 30 L N 5.840 127.037 121.223 -0.043 0.000 2.265 30 L HA 0.486 4.826 4.340 0.001 0.000 0.288 30 L C -0.465 176.319 176.870 -0.143 0.000 1.058 30 L CA -0.386 54.411 54.840 -0.071 0.000 0.809 30 L CB 1.365 43.378 42.059 -0.077 0.000 1.179 30 L HN 0.456 nan 8.230 nan 0.000 0.429 31 L N 3.329 124.477 121.223 -0.125 0.000 2.296 31 L HA 0.713 5.054 4.340 0.001 0.000 0.286 31 L C 0.129 176.931 176.870 -0.114 0.000 1.023 31 L CA 0.093 54.819 54.840 -0.191 0.000 0.812 31 L CB 1.661 43.601 42.059 -0.199 0.000 1.223 31 L HN 0.507 nan 8.230 nan 0.000 0.421 32 G N 4.567 113.275 108.800 -0.153 0.000 2.487 32 G HA2 0.561 4.522 3.960 0.001 0.000 0.314 32 G HA3 0.561 4.522 3.960 0.001 0.000 0.314 32 G C -1.333 173.552 174.900 -0.025 0.000 1.267 32 G CA -0.434 44.630 45.100 -0.061 0.000 0.937 32 G HN 0.430 nan 8.290 nan 0.000 0.481 33 V N 2.677 122.627 119.914 0.059 0.000 2.465 33 V HA 0.287 4.408 4.120 0.001 0.000 0.279 33 V C 0.277 176.419 176.094 0.079 0.000 1.045 33 V CA -0.430 61.912 62.300 0.070 0.000 0.938 33 V CB 1.235 33.126 31.823 0.113 0.000 0.986 33 V HN 0.762 nan 8.190 nan 0.000 0.467 34 E N 2.756 122.992 120.200 0.061 0.000 2.227 34 E HA 0.289 4.639 4.350 0.001 0.000 0.268 34 E C 0.611 177.248 176.600 0.062 0.000 0.990 34 E CA -0.721 55.721 56.400 0.070 0.000 0.856 34 E CB 1.792 31.531 29.700 0.065 0.000 1.159 34 E HN 0.554 nan 8.360 nan 0.000 0.401 35 K N 1.212 121.650 120.400 0.063 0.000 2.089 35 K HA -0.205 4.115 4.320 0.001 0.000 0.210 35 K C 0.395 177.017 176.600 0.037 0.000 1.048 35 K CA 1.710 58.027 56.287 0.050 0.000 0.926 35 K CB 0.118 32.647 32.500 0.049 0.000 0.714 35 K HN 0.411 nan 8.250 nan 0.000 0.448 36 D N 1.295 121.717 120.400 0.037 0.000 2.325 36 D HA 0.024 4.665 4.640 0.001 0.000 0.234 36 D C -0.419 175.895 176.300 0.024 0.000 1.122 36 D CA 0.232 54.248 54.000 0.028 0.000 0.850 36 D CB -0.007 40.811 40.800 0.029 0.000 0.921 36 D HN 0.203 nan 8.370 nan 0.000 0.513 37 D N 1.546 121.962 120.400 0.026 0.000 2.358 37 D HA 0.259 4.899 4.640 0.001 0.000 0.244 37 D C 0.493 176.794 176.300 0.001 0.000 1.163 37 D CA 0.258 54.272 54.000 0.023 0.000 0.945 37 D CB 1.117 41.938 40.800 0.035 0.000 1.152 37 D HN 0.134 nan 8.370 nan 0.000 0.451 38 D N -2.506 117.888 120.400 -0.010 0.000 2.768 38 D HA 0.095 4.736 4.640 0.001 0.000 0.327 38 D C 0.327 176.569 176.300 -0.096 0.000 1.302 38 D CA -0.572 53.392 54.000 -0.059 0.000 0.897 38 D CB 0.377 41.146 40.800 -0.052 0.000 1.420 38 D HN 0.175 nan 8.370 nan 0.000 0.494 39 E N -0.879 119.184 120.200 -0.228 0.000 2.110 39 E HA -0.204 4.146 4.350 0.001 0.000 0.193 39 E C 1.400 177.970 176.600 -0.050 0.000 0.988 39 E CA 1.310 57.473 56.400 -0.396 0.000 0.804 39 E CB -0.033 29.224 29.700 -0.738 0.000 0.745 39 E HN 0.336 nan 8.360 nan 0.000 0.458 40 Q N 0.953 120.738 119.800 -0.024 0.000 2.050 40 Q HA -0.115 4.226 4.340 0.001 0.000 0.202 40 Q C 1.883 177.923 176.000 0.067 0.000 0.980 40 Q CA 1.359 57.184 55.803 0.037 0.000 0.840 40 Q CB -0.050 28.698 28.738 0.017 0.000 0.898 40 Q HN 0.137 nan 8.270 nan 0.000 0.424 41 K N -0.129 120.305 120.400 0.056 0.000 2.097 41 K HA -0.040 4.280 4.320 0.001 0.000 0.206 41 K C 2.056 178.733 176.600 0.128 0.000 1.049 41 K CA 1.043 57.375 56.287 0.075 0.000 0.933 41 K CB -0.218 32.315 32.500 0.055 0.000 0.717 41 K HN 0.194 nan 8.250 nan 0.000 0.442 42 A N 1.867 124.790 122.820 0.173 0.000 1.877 42 A HA -0.245 4.076 4.320 0.001 0.000 0.216 42 A C 1.959 179.719 177.584 0.293 0.000 1.186 42 A CA 2.056 54.280 52.037 0.311 0.000 0.620 42 A CB -0.687 18.564 19.000 0.420 0.000 0.822 42 A HN 0.308 nan 8.150 nan 0.000 0.443 43 N N -0.672 118.163 118.700 0.225 0.000 2.188 43 N HA -0.105 4.636 4.740 0.001 0.000 0.184 43 N C 1.885 177.435 175.510 0.066 0.000 1.018 43 N CA 1.317 54.427 53.050 0.100 0.000 0.858 43 N CB -0.217 38.337 38.487 0.112 0.000 0.989 43 N HN 0.467 nan 8.380 nan 0.000 0.426 44 R N -0.351 120.204 120.500 0.091 0.000 2.081 44 R HA -0.092 4.248 4.340 0.001 0.000 0.235 44 R C 1.895 178.248 176.300 0.088 0.000 1.131 44 R CA 1.007 57.150 56.100 0.072 0.000 0.960 44 R CB -0.524 29.816 30.300 0.066 0.000 0.856 44 R HN 0.254 nan 8.270 nan 0.000 0.436 45 L N 0.640 121.947 121.223 0.140 0.000 2.093 45 L HA -0.169 4.172 4.340 0.001 0.000 0.208 45 L C 2.416 179.435 176.870 0.249 0.000 1.085 45 L CA 1.528 56.475 54.840 0.178 0.000 0.755 45 L CB -0.679 41.503 42.059 0.205 0.000 0.904 45 L HN 0.222 nan 8.230 nan 0.000 0.435 46 C N 0.061 119.489 119.300 0.212 0.000 2.413 46 C HA -0.171 4.289 4.460 0.001 0.000 0.276 46 C C 2.602 177.569 174.990 -0.038 0.000 1.248 46 C CA 1.374 60.334 59.018 -0.096 0.000 1.742 46 C CB -0.877 26.556 27.740 -0.510 0.000 2.017 46 C HN 0.671 nan 8.230 nan 0.000 0.481 47 E N -0.063 120.131 120.200 -0.011 0.000 2.077 47 E HA -0.191 4.159 4.350 0.001 0.000 0.193 47 E C 2.460 179.087 176.600 0.046 0.000 0.989 47 E CA 1.172 57.575 56.400 0.005 0.000 0.800 47 E CB -0.214 29.493 29.700 0.012 0.000 0.746 47 E HN 0.659 nan 8.360 nan 0.000 0.452 48 R N 0.515 121.054 120.500 0.064 0.000 2.081 48 R HA -0.096 4.245 4.340 0.001 0.000 0.235 48 R C 2.502 178.855 176.300 0.088 0.000 1.131 48 R CA 1.120 57.267 56.100 0.079 0.000 0.960 48 R CB -0.514 29.802 30.300 0.027 0.000 0.856 48 R HN 0.061 nan 8.270 nan 0.000 0.436 49 V N 1.874 121.834 119.914 0.077 0.000 2.261 49 V HA -0.224 3.896 4.120 0.001 0.000 0.246 49 V C 2.322 178.498 176.094 0.137 0.000 1.047 49 V CA 1.695 64.057 62.300 0.104 0.000 1.015 49 V CB -0.404 31.532 31.823 0.187 0.000 0.642 49 V HN 0.294 nan 8.190 nan 0.000 0.446 50 L N 0.171 121.446 121.223 0.086 0.000 2.376 50 L HA 0.012 4.352 4.340 0.001 0.000 0.219 50 L C 2.159 179.073 176.870 0.074 0.000 1.133 50 L CA 1.251 56.127 54.840 0.060 0.000 0.816 50 L CB -0.627 41.427 42.059 -0.008 0.000 0.933 50 L HN 0.492 nan 8.230 nan 0.000 0.449 51 G N -2.368 106.494 108.800 0.103 0.000 3.159 51 G HA2 -0.069 3.892 3.960 0.001 0.000 0.232 51 G HA3 -0.069 3.892 3.960 0.001 0.000 0.232 51 G C 0.036 175.022 174.900 0.143 0.000 1.116 51 G CA -0.316 44.842 45.100 0.096 0.000 0.767 51 G HN 0.052 nan 8.290 nan 0.000 0.547 52 Y N 2.345 122.657 120.300 0.021 0.000 2.569 52 Y HA 0.205 4.756 4.550 0.001 0.000 0.332 52 Y C 1.043 176.954 175.900 0.019 0.000 1.120 52 Y CA -0.579 57.508 58.100 -0.022 0.000 1.416 52 Y CB 0.393 38.811 38.460 -0.070 0.000 1.210 52 Y HN -0.002 nan 8.280 nan 0.000 0.528 53 R N 7.523 127.854 120.500 -0.281 0.000 3.268 53 R HA 0.177 4.518 4.340 0.001 0.000 0.217 53 R C 0.508 176.708 176.300 -0.166 0.000 1.568 53 R CA 0.130 56.145 56.100 -0.142 0.000 1.322 53 R CB -0.509 29.697 30.300 -0.156 0.000 1.280 53 R HN 0.758 nan 8.270 nan 0.000 0.667 54 I N -3.002 117.556 120.570 -0.020 0.000 4.050 54 I HA 0.329 4.499 4.170 0.001 0.000 0.327 54 I C -0.648 175.397 176.117 -0.120 0.000 1.473 54 I CA -0.455 60.806 61.300 -0.065 0.000 1.124 54 I CB 0.412 38.386 38.000 -0.042 0.000 1.129 54 I HN -0.010 nan 8.210 nan 0.000 0.428 55 F N 1.775 121.745 119.950 0.033 0.000 2.404 55 F HA 0.483 5.011 4.527 0.001 0.000 0.339 55 F C 0.992 176.807 175.800 0.025 0.000 1.105 55 F CA -0.476 57.549 58.000 0.041 0.000 1.087 55 F CB 1.644 40.664 39.000 0.033 0.000 1.143 55 F HN -0.104 nan 8.300 nan 0.000 0.491 56 S N 2.140 117.938 115.700 0.162 0.000 2.549 56 S HA 0.148 4.618 4.470 0.001 0.000 0.283 56 S C -0.236 174.424 174.600 0.099 0.000 1.320 56 S CA -0.917 57.344 58.200 0.101 0.000 1.058 56 S CB 0.309 63.551 63.200 0.070 0.000 0.882 56 S HN 0.600 nan 8.310 nan 0.000 0.498 57 D N 1.785 122.224 120.400 0.065 0.000 2.469 57 D HA 0.447 5.088 4.640 0.001 0.000 0.278 57 D C 1.214 177.537 176.300 0.039 0.000 1.231 57 D CA -0.379 53.651 54.000 0.049 0.000 1.075 57 D CB -0.196 40.624 40.800 0.033 0.000 1.121 57 D HN 0.368 nan 8.370 nan 0.000 0.571 58 A N -0.918 121.919 122.820 0.028 0.000 2.019 58 A HA -0.169 4.151 4.320 0.001 0.000 0.219 58 A C 1.708 179.304 177.584 0.021 0.000 1.164 58 A CA 1.265 53.316 52.037 0.023 0.000 0.644 58 A CB -0.762 18.248 19.000 0.017 0.000 0.805 58 A HN 0.618 nan 8.150 nan 0.000 0.449 59 E N -1.725 118.488 120.200 0.020 0.000 2.479 59 E HA 0.276 4.627 4.350 0.001 0.000 0.193 59 E C 1.042 177.654 176.600 0.020 0.000 1.049 59 E CA 0.262 56.673 56.400 0.017 0.000 0.870 59 E CB 0.046 29.755 29.700 0.014 0.000 0.944 59 E HN 0.717 nan 8.360 nan 0.000 0.492 60 G N 2.131 110.946 108.800 0.026 0.000 2.141 60 G HA2 -0.269 3.691 3.960 0.001 0.000 0.231 60 G HA3 -0.269 3.691 3.960 0.001 0.000 0.231 60 G C 0.013 174.929 174.900 0.027 0.000 0.984 60 G CA -0.033 45.083 45.100 0.027 0.000 0.660 60 G HN 0.133 nan 8.290 nan 0.000 0.525 61 K N -0.065 120.351 120.400 0.026 0.000 2.123 61 K HA 0.619 4.939 4.320 0.001 0.000 0.259 61 K C 0.686 177.303 176.600 0.028 0.000 0.960 61 K CA -0.842 55.459 56.287 0.023 0.000 0.872 61 K CB 1.079 33.589 32.500 0.016 0.000 1.079 61 K HN 0.154 nan 8.250 nan 0.000 0.440 62 M N 3.063 122.677 119.600 0.024 0.000 2.350 62 M HA 0.029 4.510 4.480 0.001 0.000 0.338 62 M C 0.213 176.513 176.300 -0.001 0.000 1.559 62 M CA 0.444 55.755 55.300 0.019 0.000 1.217 62 M CB -0.005 32.600 32.600 0.009 0.000 1.808 62 M HN 0.552 nan 8.290 nan 0.000 0.458 63 N N 2.814 121.528 118.700 0.023 0.000 1.986 63 N HA 0.300 5.041 4.740 0.001 0.000 0.227 63 N C -0.862 174.662 175.510 0.024 0.000 1.387 63 N CA 0.161 53.214 53.050 0.006 0.000 0.810 63 N CB 1.207 39.698 38.487 0.007 0.000 1.140 63 N HN 0.472 nan 8.380 nan 0.000 0.504 64 L N 1.848 123.117 121.223 0.078 0.000 2.346 64 L HA 0.427 4.768 4.340 0.001 0.000 0.274 64 L C -0.125 176.839 176.870 0.158 0.000 1.007 64 L CA -1.009 53.882 54.840 0.085 0.000 0.818 64 L CB 1.793 43.898 42.059 0.077 0.000 1.284 64 L HN 0.055 nan 8.230 nan 0.000 0.424 65 N N 0.599 119.342 118.700 0.071 0.000 2.413 65 N HA 0.127 4.867 4.740 0.001 0.000 0.266 65 N C 0.537 175.979 175.510 -0.113 0.000 1.238 65 N CA -0.782 52.333 53.050 0.108 0.000 0.972 65 N CB 0.834 39.355 38.487 0.056 0.000 1.210 65 N HN 0.310 nan 8.380 nan 0.000 0.547 66 V N -0.126 119.692 119.914 -0.160 0.000 2.469 66 V HA -0.266 3.855 4.120 0.001 0.000 0.251 66 V C 1.922 177.772 176.094 -0.407 0.000 1.064 66 V CA 1.980 63.914 62.300 -0.611 0.000 1.066 66 V CB -0.783 30.938 31.823 -0.170 0.000 0.667 66 V HN 0.669 nan 8.190 nan 0.000 0.461 67 Q N -1.059 118.621 119.800 -0.200 0.000 2.123 67 Q HA -0.203 4.138 4.340 0.001 0.000 0.199 67 Q C 2.247 178.161 176.000 -0.144 0.000 0.966 67 Q CA 1.629 57.346 55.803 -0.145 0.000 0.845 67 Q CB -0.155 28.531 28.738 -0.086 0.000 0.907 67 Q HN 0.708 nan 8.270 nan 0.000 0.439 68 Q N 0.223 119.943 119.800 -0.134 0.000 2.167 68 Q HA -0.058 4.282 4.340 0.001 0.000 0.202 68 Q C 1.708 177.632 176.000 -0.128 0.000 0.970 68 Q CA 1.155 56.898 55.803 -0.100 0.000 0.855 68 Q CB -0.030 28.671 28.738 -0.062 0.000 0.911 68 Q HN 0.298 nan 8.270 nan 0.000 0.438 69 A N 0.184 122.863 122.820 -0.236 0.000 2.238 69 A HA 0.279 4.600 4.320 0.001 0.000 0.208 69 A C 1.417 178.876 177.584 -0.208 0.000 1.177 69 A CA 0.634 52.522 52.037 -0.249 0.000 0.804 69 A CB -0.367 18.330 19.000 -0.505 0.000 0.823 69 A HN 0.426 nan 8.150 nan 0.000 0.482 70 G N -1.281 107.407 108.800 -0.187 0.000 2.221 70 G HA2 -0.038 3.922 3.960 0.001 0.000 0.265 70 G HA3 -0.038 3.922 3.960 0.001 0.000 0.265 70 G C 0.627 175.447 174.900 -0.133 0.000 1.041 70 G CA 0.542 45.566 45.100 -0.127 0.000 0.807 70 G HN 1.287 nan 8.290 nan 0.000 0.502 71 G N -1.122 107.550 108.800 -0.214 0.000 2.531 71 G HA2 0.750 4.711 3.960 0.001 0.000 0.313 71 G HA3 0.750 4.711 3.960 0.001 0.000 0.313 71 G C 0.115 174.962 174.900 -0.090 0.000 1.238 71 G CA 0.441 45.446 45.100 -0.158 0.000 0.994 71 G HN 0.772 nan 8.290 nan 0.000 0.493 72 S N -2.254 113.432 115.700 -0.024 0.000 2.726 72 S HA 0.725 5.196 4.470 0.001 0.000 0.308 72 S C -0.828 173.797 174.600 0.041 0.000 1.115 72 S CA -0.519 57.682 58.200 0.002 0.000 0.965 72 S CB 1.975 65.183 63.200 0.014 0.000 1.145 72 S HN 0.487 nan 8.310 nan 0.000 0.532 73 V N 1.937 121.878 119.914 0.045 0.000 2.577 73 V HA 0.504 4.624 4.120 0.001 0.000 0.303 73 V C -1.360 174.781 176.094 0.080 0.000 1.042 73 V CA -0.623 61.723 62.300 0.077 0.000 0.872 73 V CB 1.524 33.390 31.823 0.072 0.000 0.998 73 V HN 0.650 nan 8.190 nan 0.000 0.423 74 L N 6.689 127.970 121.223 0.097 0.000 2.298 74 L HA 0.728 5.069 4.340 0.001 0.000 0.284 74 L C -0.580 176.364 176.870 0.123 0.000 1.013 74 L CA -0.031 54.866 54.840 0.096 0.000 0.824 74 L CB 1.664 43.771 42.059 0.080 0.000 1.221 74 L HN 0.452 nan 8.230 nan 0.000 0.418 75 V N 5.868 125.875 119.914 0.154 0.000 2.427 75 V HA 0.634 4.755 4.120 0.001 0.000 0.286 75 V C -0.318 175.923 176.094 0.244 0.000 1.034 75 V CA -0.602 61.823 62.300 0.209 0.000 0.893 75 V CB 1.624 33.611 31.823 0.272 0.000 0.982 75 V HN 0.532 nan 8.190 nan 0.000 0.452 76 V N 3.584 123.614 119.914 0.193 0.000 2.638 76 V HA 0.414 4.535 4.120 0.001 0.000 0.306 76 V C 0.160 176.277 176.094 0.037 0.000 1.052 76 V CA -0.697 61.678 62.300 0.125 0.000 0.885 76 V CB 2.450 34.297 31.823 0.039 0.000 0.999 76 V HN 0.994 nan 8.190 nan 0.000 0.424 77 S N 3.483 119.086 115.700 -0.163 0.000 2.549 77 S HA 0.462 4.932 4.470 0.001 0.000 0.283 77 S C -0.335 174.153 174.600 -0.186 0.000 1.320 77 S CA -0.337 57.680 58.200 -0.305 0.000 1.058 77 S CB 1.086 63.888 63.200 -0.665 0.000 0.882 77 S HN 0.792 nan 8.310 nan 0.000 0.498 78 Q N 1.940 121.661 119.800 -0.130 0.000 2.878 78 Q HA 0.355 4.695 4.340 0.001 0.000 0.232 78 Q C -0.153 175.763 176.000 -0.139 0.000 0.893 78 Q CA -0.691 55.006 55.803 -0.178 0.000 0.742 78 Q CB 0.173 28.813 28.738 -0.164 0.000 1.354 78 Q HN 0.766 nan 8.270 nan 0.000 0.466 79 F N 0.758 120.652 119.950 -0.093 0.000 2.451 79 F HA 0.055 4.582 4.527 0.001 0.000 0.299 79 F C 1.440 177.294 175.800 0.090 0.000 1.101 79 F CA 1.238 59.218 58.000 -0.033 0.000 1.436 79 F CB -0.590 38.338 39.000 -0.120 0.000 1.074 79 F HN 0.429 nan 8.300 nan 0.000 0.553 80 T N -1.397 112.845 114.554 -0.521 0.000 3.035 80 T HA -0.004 4.347 4.350 0.001 0.000 0.268 80 T C 1.778 176.523 174.700 0.076 0.000 1.109 80 T CA 1.038 63.075 62.100 -0.105 0.000 1.119 80 T CB -0.845 67.863 68.868 -0.267 0.000 0.900 80 T HN 0.506 nan 8.240 nan 0.000 0.503 81 L N 0.589 121.824 121.223 0.020 0.000 2.141 81 L HA 0.129 4.469 4.340 0.001 0.000 0.209 81 L C 2.942 179.923 176.870 0.185 0.000 1.094 81 L CA 1.106 55.990 54.840 0.074 0.000 0.763 81 L CB -0.542 41.445 42.059 -0.120 0.000 0.908 81 L HN 0.383 nan 8.230 nan 0.000 0.437 82 A N -0.078 122.844 122.820 0.171 0.000 2.278 82 A HA 0.442 4.762 4.320 0.001 0.000 0.212 82 A C 1.180 178.875 177.584 0.186 0.000 1.213 82 A CA 0.215 52.369 52.037 0.195 0.000 0.840 82 A CB -0.417 18.686 19.000 0.171 0.000 0.866 82 A HN 0.247 nan 8.150 nan 0.000 0.489 83 A N 0.287 123.202 122.820 0.158 0.000 2.425 83 A HA 0.393 4.713 4.320 0.001 0.000 0.242 83 A C -0.093 177.453 177.584 -0.063 0.000 1.077 83 A CA 0.030 52.040 52.037 -0.045 0.000 0.781 83 A CB 0.043 18.872 19.000 -0.286 0.000 1.020 83 A HN 0.345 nan 8.150 nan 0.000 0.494 84 D N 0.426 120.744 120.400 -0.137 0.000 2.347 84 D HA 0.333 4.973 4.640 0.001 0.000 0.235 84 D C 0.912 177.134 176.300 -0.130 0.000 1.149 84 D CA 0.470 54.415 54.000 -0.091 0.000 0.850 84 D CB 0.571 41.328 40.800 -0.073 0.000 1.061 84 D HN 0.433 nan 8.370 nan 0.000 0.487 85 T N 0.032 114.528 114.554 -0.097 0.000 3.129 85 T HA 0.152 4.502 4.350 0.001 0.000 0.267 85 T C 1.124 175.779 174.700 -0.076 0.000 1.018 85 T CA -0.347 61.696 62.100 -0.095 0.000 0.903 85 T CB -0.088 68.731 68.868 -0.081 0.000 1.067 85 T HN 0.353 nan 8.240 nan 0.000 0.549 86 E N 1.615 121.774 120.200 -0.069 0.000 2.086 86 E HA -0.059 4.291 4.350 0.001 0.000 0.200 86 E C 1.300 177.870 176.600 -0.051 0.000 1.012 86 E CA 1.560 57.925 56.400 -0.058 0.000 0.812 86 E CB -0.083 29.587 29.700 -0.049 0.000 0.743 86 E HN 0.770 nan 8.360 nan 0.000 0.453 87 R N -0.040 120.431 120.500 -0.048 0.000 2.707 87 R HA 0.562 4.903 4.340 0.001 0.000 0.272 87 R C -0.047 176.229 176.300 -0.039 0.000 1.011 87 R CA -0.089 55.988 56.100 -0.040 0.000 0.893 87 R CB 0.902 31.183 30.300 -0.032 0.000 1.233 87 R HN 0.387 nan 8.270 nan 0.000 0.464 88 G N 0.271 109.051 108.800 -0.032 0.000 2.707 88 G HA2 0.102 4.063 3.960 0.001 0.000 0.686 88 G HA3 0.102 4.063 3.960 0.001 0.000 0.686 88 G C 0.255 175.138 174.900 -0.028 0.000 1.315 88 G CA -0.003 45.080 45.100 -0.027 0.000 0.832 88 G HN 0.964 nan 8.290 nan 0.000 0.573 89 M N 0.255 119.843 119.600 -0.020 0.000 2.494 89 M HA 0.179 4.659 4.480 0.001 0.000 0.232 89 M C 1.182 177.474 176.300 -0.012 0.000 1.137 89 M CA 0.746 56.037 55.300 -0.015 0.000 1.012 89 M CB -0.483 32.113 32.600 -0.007 0.000 1.567 89 M HN 0.439 nan 8.290 nan 0.000 0.486 90 R N 1.747 122.235 120.500 -0.021 0.000 2.451 90 R HA 0.423 4.763 4.340 0.001 0.000 0.307 90 R C -2.285 173.971 176.300 -0.072 0.000 0.965 90 R CA -1.400 54.690 56.100 -0.017 0.000 0.865 90 R CB 1.273 31.575 30.300 0.004 0.000 1.174 90 R HN 0.035 nan 8.270 nan 0.000 0.455 91 P HA -0.009 nan 4.420 nan 0.000 0.269 91 P C -0.633 176.388 177.300 -0.465 0.000 1.209 91 P CA -0.191 62.713 63.100 -0.326 0.000 0.776 91 P CB 1.289 32.733 31.700 -0.427 0.000 0.876 92 S N 1.427 116.844 115.700 -0.472 0.000 2.456 92 S HA 0.476 4.946 4.470 0.001 0.000 0.316 92 S C -0.690 173.666 174.600 -0.407 0.000 1.089 92 S CA -0.731 57.277 58.200 -0.321 0.000 1.101 92 S CB -0.406 62.713 63.200 -0.134 0.000 0.995 92 S HN 0.234 nan 8.310 nan 0.000 0.468 93 F N 3.744 123.736 119.950 0.070 0.000 2.611 93 F HA 0.254 4.782 4.527 0.000 0.000 0.321 93 F C 1.463 177.295 175.800 0.053 0.000 1.208 93 F CA -0.639 57.413 58.000 0.086 0.000 1.249 93 F CB 0.309 39.373 39.000 0.108 0.000 1.514 93 F HN 0.651 nan 8.300 nan 0.000 0.561 94 S N -1.814 113.965 115.700 0.130 0.000 2.601 94 S HA 0.292 4.763 4.470 0.001 0.000 0.244 94 S C 1.033 175.682 174.600 0.082 0.000 1.001 94 S CA -0.069 58.188 58.200 0.095 0.000 0.984 94 S CB 0.181 63.414 63.200 0.056 0.000 0.842 94 S HN 0.384 nan 8.310 nan 0.000 0.474 95 K N 0.659 121.122 120.400 0.106 0.000 2.438 95 K HA 0.621 4.941 4.320 0.001 0.000 0.206 95 K C 0.780 177.446 176.600 0.109 0.000 1.081 95 K CA 0.154 56.497 56.287 0.094 0.000 1.053 95 K CB 0.024 32.577 32.500 0.088 0.000 0.908 95 K HN 0.543 nan 8.250 nan 0.000 0.556 96 G N -0.064 108.817 108.800 0.135 0.000 2.535 96 G HA2 0.584 4.544 3.960 0.001 0.000 0.303 96 G HA3 0.584 4.544 3.960 0.001 0.000 0.303 96 G C 0.232 175.186 174.900 0.090 0.000 1.237 96 G CA 0.124 45.301 45.100 0.128 0.000 0.986 96 G HN 0.690 nan 8.290 nan 0.000 0.494 97 A N -0.355 122.515 122.820 0.082 0.000 2.242 97 A HA 0.700 5.020 4.320 0.001 0.000 0.304 97 A C 0.977 178.592 177.584 0.051 0.000 1.100 97 A CA 0.218 52.290 52.037 0.058 0.000 0.860 97 A CB 0.297 19.328 19.000 0.053 0.000 1.168 97 A HN 1.633 nan 8.150 nan 0.000 0.503 98 S N 0.164 115.885 115.700 0.034 0.000 2.573 98 S HA 0.211 4.682 4.470 0.001 0.000 0.277 98 S C -1.992 172.630 174.600 0.037 0.000 1.346 98 S CA -0.398 57.818 58.200 0.025 0.000 1.034 98 S CB 0.173 63.382 63.200 0.014 0.000 0.879 98 S HN 0.420 nan 8.310 nan 0.000 0.528 99 P HA -0.216 nan 4.420 nan 0.000 0.216 99 P C 1.360 178.692 177.300 0.054 0.000 1.154 99 P CA 1.743 64.891 63.100 0.080 0.000 0.865 99 P CB -0.123 31.610 31.700 0.055 0.000 0.789 100 D N -0.429 119.979 120.400 0.013 0.000 2.117 100 D HA -0.200 4.440 4.640 0.001 0.000 0.197 100 D C 1.796 178.069 176.300 -0.046 0.000 0.987 100 D CA 1.283 55.269 54.000 -0.023 0.000 0.829 100 D CB -0.742 40.050 40.800 -0.014 0.000 0.961 100 D HN 0.200 nan 8.370 nan 0.000 0.460 101 R N 0.720 121.209 120.500 -0.018 0.000 2.090 101 R HA 0.080 4.421 4.340 0.001 0.000 0.228 101 R C 2.674 178.968 176.300 -0.011 0.000 1.110 101 R CA 1.112 57.202 56.100 -0.017 0.000 0.973 101 R CB -0.351 29.949 30.300 0.001 0.000 0.869 101 R HN 0.241 nan 8.270 nan 0.000 0.440 102 A N 1.419 124.251 122.820 0.021 0.000 1.883 102 A HA -0.251 4.070 4.320 0.001 0.000 0.217 102 A C 2.070 179.609 177.584 -0.076 0.000 1.186 102 A CA 1.690 53.774 52.037 0.079 0.000 0.624 102 A CB -0.467 18.664 19.000 0.219 0.000 0.822 102 A HN 0.430 nan 8.150 nan 0.000 0.444 103 E N -0.204 119.736 120.200 -0.433 0.000 2.051 103 E HA -0.103 4.248 4.350 0.001 0.000 0.192 103 E C 2.139 178.546 176.600 -0.322 0.000 0.991 103 E CA 1.078 56.882 56.400 -0.994 0.000 0.799 103 E CB -0.293 28.776 29.700 -1.053 0.000 0.748 103 E HN 0.510 nan 8.360 nan 0.000 0.449 104 A N 1.018 123.738 122.820 -0.168 0.000 1.902 104 A HA -0.155 4.165 4.320 0.001 0.000 0.217 104 A C 2.210 179.809 177.584 0.024 0.000 1.181 104 A CA 1.328 53.331 52.037 -0.057 0.000 0.623 104 A CB -0.649 18.322 19.000 -0.049 0.000 0.818 104 A HN 0.330 nan 8.150 nan 0.000 0.443 105 L N -2.052 119.195 121.223 0.039 0.000 2.109 105 L HA -0.119 4.222 4.340 0.001 0.000 0.207 105 L C 2.591 179.577 176.870 0.193 0.000 1.086 105 L CA 1.444 56.352 54.840 0.113 0.000 0.760 105 L CB -0.621 41.484 42.059 0.077 0.000 0.910 105 L HN 0.643 nan 8.230 nan 0.000 0.437 106 Y N 1.016 121.348 120.300 0.054 0.000 2.145 106 Y HA -0.312 4.238 4.550 0.001 0.000 0.286 106 Y C 2.139 178.125 175.900 0.144 0.000 1.145 106 Y CA 1.984 60.141 58.100 0.095 0.000 1.148 106 Y CB -0.412 38.114 38.460 0.110 0.000 0.981 106 Y HN 0.222 nan 8.280 nan 0.000 0.507 107 D N -1.220 119.069 120.400 -0.185 0.000 2.144 107 D HA -0.257 4.383 4.640 0.001 0.000 0.200 107 D C 2.001 178.230 176.300 -0.119 0.000 0.978 107 D CA 1.288 55.122 54.000 -0.276 0.000 0.833 107 D CB -0.473 40.281 40.800 -0.078 0.000 0.961 107 D HN 0.488 nan 8.370 nan 0.000 0.470 108 Y N -0.298 119.950 120.300 -0.088 0.000 2.181 108 Y HA -0.196 4.355 4.550 0.002 0.000 0.288 108 Y C 1.795 177.674 175.900 -0.035 0.000 1.146 108 Y CA 1.572 59.642 58.100 -0.049 0.000 1.164 108 Y CB -0.546 37.907 38.460 -0.012 0.000 0.982 108 Y HN 0.095 nan 8.280 nan 0.000 0.515 109 F N -0.411 119.500 119.950 -0.065 0.000 2.126 109 F HA -0.244 4.283 4.527 0.001 0.000 0.299 109 F C 2.120 177.790 175.800 -0.218 0.000 1.096 109 F CA 1.918 59.849 58.000 -0.115 0.000 1.255 109 F CB -0.693 38.280 39.000 -0.046 0.000 0.997 109 F HN -0.108 nan 8.300 nan 0.000 0.479 110 V N 0.604 120.464 119.914 -0.090 0.000 2.295 110 V HA -0.271 3.849 4.120 0.001 0.000 0.246 110 V C 2.367 178.310 176.094 -0.251 0.000 1.049 110 V CA 2.165 64.359 62.300 -0.177 0.000 1.024 110 V CB -0.661 31.008 31.823 -0.257 0.000 0.648 110 V HN 0.309 nan 8.190 nan 0.000 0.447 111 E N -0.120 119.912 120.200 -0.280 0.000 2.150 111 E HA -0.140 4.211 4.350 0.001 0.000 0.193 111 E C 2.379 178.772 176.600 -0.346 0.000 0.985 111 E CA 0.683 56.915 56.400 -0.279 0.000 0.814 111 E CB -0.351 29.192 29.700 -0.262 0.000 0.752 111 E HN 0.428 nan 8.360 nan 0.000 0.466 112 R N 0.423 120.632 120.500 -0.485 0.000 2.090 112 R HA -0.025 4.316 4.340 0.001 0.000 0.228 112 R C 2.429 178.504 176.300 -0.374 0.000 1.110 112 R CA 0.518 56.346 56.100 -0.453 0.000 0.973 112 R CB -1.437 28.550 30.300 -0.521 0.000 0.869 112 R HN 0.254 nan 8.270 nan 0.000 0.440 113 C N 0.920 119.956 119.300 -0.440 0.000 2.432 113 C HA -0.046 4.415 4.460 0.001 0.000 0.277 113 C C 2.692 177.553 174.990 -0.214 0.000 1.249 113 C CA 0.657 59.463 59.018 -0.355 0.000 1.725 113 C CB -0.613 26.906 27.740 -0.367 0.000 2.028 113 C HN 0.433 nan 8.230 nan 0.000 0.477 114 R N -0.048 120.339 120.500 -0.189 0.000 2.105 114 R HA -0.180 4.160 4.340 0.001 0.000 0.239 114 R C 2.374 178.601 176.300 -0.122 0.000 1.135 114 R CA 1.837 57.859 56.100 -0.130 0.000 0.967 114 R CB -0.410 29.820 30.300 -0.116 0.000 0.861 114 R HN 0.693 nan 8.270 nan 0.000 0.442 115 Q N 0.096 119.807 119.800 -0.148 0.000 2.124 115 Q HA -0.195 4.146 4.340 0.001 0.000 0.202 115 Q C 2.070 178.005 176.000 -0.108 0.000 0.977 115 Q CA 1.505 57.233 55.803 -0.124 0.000 0.850 115 Q CB 0.102 28.755 28.738 -0.141 0.000 0.901 115 Q HN 0.461 nan 8.270 nan 0.000 0.429 116 Q N -0.068 119.656 119.800 -0.127 0.000 2.134 116 Q HA -0.041 4.299 4.340 0.001 0.000 0.195 116 Q C 0.267 176.213 176.000 -0.090 0.000 0.958 116 Q CA 0.562 56.302 55.803 -0.106 0.000 0.840 116 Q CB 0.425 29.090 28.738 -0.122 0.000 0.918 116 Q HN -0.020 nan 8.270 nan 0.000 0.467 117 E N 0.655 120.797 120.200 -0.098 0.000 2.102 117 E HA 0.079 4.430 4.350 0.001 0.000 0.263 117 E C 0.432 176.991 176.600 -0.068 0.000 0.894 117 E CA -0.196 56.158 56.400 -0.077 0.000 0.746 117 E CB 0.596 30.253 29.700 -0.071 0.000 1.129 117 E HN 0.068 nan 8.360 nan 0.000 0.416 118 M N 2.171 121.736 119.600 -0.058 0.000 2.435 118 M HA -0.111 4.369 4.480 0.001 0.000 0.262 118 M C -0.180 176.097 176.300 -0.040 0.000 1.065 118 M CA 1.023 56.293 55.300 -0.049 0.000 1.076 118 M CB -1.128 31.446 32.600 -0.043 0.000 1.403 118 M HN 0.403 nan 8.290 nan 0.000 0.454 119 N N 0.905 119.583 118.700 -0.037 0.000 3.112 119 N HA 0.212 4.953 4.740 0.001 0.000 0.270 119 N C -0.933 174.568 175.510 -0.015 0.000 1.385 119 N CA -0.137 52.899 53.050 -0.024 0.000 0.986 119 N CB 0.792 39.265 38.487 -0.022 0.000 1.261 119 N HN 0.022 nan 8.380 nan 0.000 0.495 120 T N 1.020 115.563 114.554 -0.018 0.000 2.797 120 T HA 0.336 4.686 4.350 0.001 0.000 0.279 120 T C -0.307 174.397 174.700 0.007 0.000 0.991 120 T CA -0.564 61.531 62.100 -0.008 0.000 0.979 120 T CB 1.976 70.823 68.868 -0.035 0.000 0.943 120 T HN 0.157 nan 8.240 nan 0.000 0.444 121 Q N 1.339 121.157 119.800 0.031 0.000 2.458 121 Q HA 0.748 5.089 4.340 0.001 0.000 0.282 121 Q C -0.246 175.797 176.000 0.072 0.000 1.106 121 Q CA -0.916 54.913 55.803 0.044 0.000 0.814 121 Q CB 2.494 31.259 28.738 0.045 0.000 1.425 121 Q HN 0.845 nan 8.270 nan 0.000 0.437 122 T N -3.244 111.363 114.554 0.088 0.000 2.812 122 T HA 0.758 5.109 4.350 0.001 0.000 0.294 122 T C 0.090 174.876 174.700 0.143 0.000 1.159 122 T CA -0.236 61.950 62.100 0.143 0.000 1.008 122 T CB 1.602 70.574 68.868 0.175 0.000 1.289 122 T HN 0.602 nan 8.240 nan 0.000 0.514 123 G N -0.349 108.565 108.800 0.190 0.000 2.695 123 G HA2 0.617 4.577 3.960 0.001 0.000 0.213 123 G HA3 0.617 4.577 3.960 0.001 0.000 0.213 123 G C -0.886 174.106 174.900 0.153 0.000 1.406 123 G CA -1.005 44.170 45.100 0.126 0.000 1.049 123 G HN 0.865 nan 8.290 nan 0.000 0.573 124 R N -0.818 119.739 120.500 0.095 0.000 2.451 124 R HA 0.338 4.679 4.340 0.001 0.000 0.307 124 R C -1.209 175.128 176.300 0.061 0.000 0.965 124 R CA -0.777 55.392 56.100 0.115 0.000 0.865 124 R CB 0.959 31.303 30.300 0.072 0.000 1.174 124 R HN 0.344 nan 8.270 nan 0.000 0.455 125 F N 4.303 124.237 119.950 -0.026 0.000 2.612 125 F HA 0.042 4.570 4.527 0.001 0.000 0.389 125 F C 1.034 176.785 175.800 -0.082 0.000 1.055 125 F CA 2.007 59.916 58.000 -0.151 0.000 1.232 125 F CB 0.587 39.546 39.000 -0.068 0.000 1.044 125 F HN 0.927 nan 8.300 nan 0.000 0.560 126 A N 2.974 125.285 122.820 -0.849 0.000 3.396 126 A HA -0.121 4.199 4.320 0.001 0.000 0.267 126 A C 0.629 178.071 177.584 -0.236 0.000 1.139 126 A CA 0.862 52.565 52.037 -0.558 0.000 1.115 126 A CB -2.448 16.313 19.000 -0.398 0.000 1.133 126 A HN 1.844 nan 8.150 nan 0.000 0.920 127 A N -0.147 122.575 122.820 -0.163 0.000 2.286 127 A HA 0.526 4.846 4.320 0.001 0.000 0.286 127 A C 0.200 177.737 177.584 -0.077 0.000 1.097 127 A CA 0.435 52.423 52.037 -0.082 0.000 0.821 127 A CB 0.220 19.198 19.000 -0.037 0.000 1.076 127 A HN 0.646 nan 8.150 nan 0.000 0.490 128 D N 1.645 122.015 120.400 -0.049 0.000 2.374 128 D HA 0.369 5.009 4.640 0.001 0.000 0.240 128 D C -0.477 175.804 176.300 -0.031 0.000 1.229 128 D CA 0.405 54.381 54.000 -0.039 0.000 0.895 128 D CB -0.133 40.651 40.800 -0.028 0.000 1.046 128 D HN 0.380 nan 8.370 nan 0.000 0.498 129 M N 2.408 121.986 119.600 -0.037 0.000 2.404 129 M HA 0.263 4.743 4.480 0.001 0.000 0.338 129 M C -0.118 176.168 176.300 -0.022 0.000 1.150 129 M CA -0.903 54.381 55.300 -0.026 0.000 1.016 129 M CB 2.219 34.801 32.600 -0.029 0.000 1.672 129 M HN -0.003 nan 8.290 nan 0.000 0.448 130 Q N 2.575 122.367 119.800 -0.012 0.000 2.347 130 Q HA 0.433 4.774 4.340 0.001 0.000 0.262 130 Q C -1.176 174.822 176.000 -0.004 0.000 0.980 130 Q CA -0.379 55.418 55.803 -0.010 0.000 0.867 130 Q CB 1.796 30.531 28.738 -0.005 0.000 1.242 130 Q HN 0.514 nan 8.270 nan 0.000 0.453 131 V N 1.978 121.888 119.914 -0.007 0.000 2.311 131 V HA 0.266 4.387 4.120 0.001 0.000 0.275 131 V C 0.348 176.445 176.094 0.004 0.000 1.022 131 V CA -0.477 61.823 62.300 0.001 0.000 0.830 131 V CB 1.360 33.181 31.823 -0.004 0.000 1.012 131 V HN 0.645 nan 8.190 nan 0.000 0.452 132 S N 6.440 122.146 115.700 0.009 0.000 2.525 132 S HA 0.877 5.348 4.470 0.001 0.000 0.278 132 S C -0.611 173.998 174.600 0.016 0.000 1.234 132 S CA -0.443 57.764 58.200 0.010 0.000 1.058 132 S CB 0.556 63.763 63.200 0.011 0.000 0.983 132 S HN 0.710 nan 8.310 nan 0.000 0.495 133 L N 1.860 123.092 121.223 0.015 0.000 2.720 133 L HA 0.844 5.185 4.340 0.001 0.000 0.261 133 L C -1.783 175.098 176.870 0.018 0.000 1.046 133 L CA -1.208 53.645 54.840 0.021 0.000 0.886 133 L CB 1.764 43.836 42.059 0.023 0.000 1.493 133 L HN 0.297 nan 8.230 nan 0.000 0.407 134 V N 1.915 121.843 119.914 0.022 0.000 2.380 134 V HA 0.406 4.527 4.120 0.001 0.000 0.286 134 V C -0.566 175.539 176.094 0.020 0.000 1.015 134 V CA -0.342 61.969 62.300 0.018 0.000 0.834 134 V CB 1.224 33.060 31.823 0.021 0.000 1.009 134 V HN 0.782 nan 8.190 nan 0.000 0.428 135 N N 3.345 122.051 118.700 0.010 0.000 2.411 135 N HA 0.088 4.829 4.740 0.001 0.000 0.259 135 N C -0.637 174.872 175.510 -0.002 0.000 1.103 135 N CA -0.118 52.934 53.050 0.003 0.000 0.954 135 N CB 1.337 39.820 38.487 -0.007 0.000 1.085 135 N HN 0.736 nan 8.380 nan 0.000 0.485 136 D N 2.791 123.190 120.400 -0.002 0.000 2.393 136 D HA 0.491 5.131 4.640 0.001 0.000 0.232 136 D C 0.831 177.119 176.300 -0.020 0.000 1.192 136 D CA 0.457 54.455 54.000 -0.003 0.000 0.882 136 D CB -0.027 40.781 40.800 0.013 0.000 1.038 136 D HN 0.740 nan 8.370 nan 0.000 0.499 137 G N 4.199 112.988 108.800 -0.018 0.000 3.714 137 G HA2 -0.099 3.862 3.960 0.001 0.000 0.146 137 G HA3 -0.099 3.862 3.960 0.001 0.000 0.146 137 G C -1.892 172.991 174.900 -0.028 0.000 2.286 137 G CA -0.195 44.890 45.100 -0.025 0.000 1.218 137 G HN 0.609 nan 8.290 nan 0.000 0.362 138 P HA 0.725 nan 4.420 nan 0.000 0.276 138 P C -1.193 176.062 177.300 -0.074 0.000 1.252 138 P CA -0.282 62.790 63.100 -0.047 0.000 0.802 138 P CB 2.228 33.901 31.700 -0.045 0.000 1.035 139 V N 1.003 120.869 119.914 -0.081 0.000 2.525 139 V HA 0.417 4.537 4.120 0.001 0.000 0.299 139 V C -0.403 175.617 176.094 -0.124 0.000 1.034 139 V CA -0.209 62.019 62.300 -0.120 0.000 0.863 139 V CB 1.908 33.701 31.823 -0.050 0.000 0.999 139 V HN 0.770 nan 8.190 nan 0.000 0.423 140 T N 5.413 119.797 114.554 -0.285 0.000 2.991 140 T HA 0.704 5.055 4.350 0.001 0.000 0.303 140 T C -1.084 173.406 174.700 -0.351 0.000 1.015 140 T CA -0.316 61.675 62.100 -0.181 0.000 1.007 140 T CB 1.097 69.898 68.868 -0.112 0.000 1.034 140 T HN 0.265 nan 8.240 nan 0.000 0.446 141 F N 1.547 121.537 119.950 0.068 0.000 2.565 141 F HA 0.578 5.105 4.527 0.001 0.000 0.313 141 F C -0.633 175.228 175.800 0.102 0.000 1.091 141 F CA -1.123 56.936 58.000 0.099 0.000 0.915 141 F CB 1.776 40.834 39.000 0.097 0.000 1.208 141 F HN 0.536 nan 8.300 nan 0.000 0.453 142 W N 6.532 127.923 121.300 0.151 0.000 2.291 142 W HA 0.642 5.302 4.660 0.000 0.000 0.312 142 W C -2.094 174.429 176.519 0.007 0.000 1.061 142 W CA -0.886 56.489 57.345 0.050 0.000 1.296 142 W CB 0.793 30.271 29.460 0.030 0.000 1.223 142 W HN 0.401 nan 8.180 nan 0.000 0.421 143 L N 5.866 126.980 121.223 -0.181 0.000 2.334 143 L HA 0.490 4.830 4.340 0.001 0.000 0.276 143 L C -0.104 176.608 176.870 -0.264 0.000 1.014 143 L CA -0.670 54.063 54.840 -0.178 0.000 0.815 143 L CB 2.236 44.126 42.059 -0.282 0.000 1.268 143 L HN 0.438 nan 8.230 nan 0.000 0.428 144 Q N 1.773 121.538 119.800 -0.058 0.000 2.391 144 Q HA 0.678 5.019 4.340 0.001 0.000 0.279 144 Q C -2.034 173.989 176.000 0.038 0.000 1.028 144 Q CA -0.506 55.283 55.803 -0.024 0.000 0.836 144 Q CB 3.162 32.006 28.738 0.177 0.000 1.414 144 Q HN 0.429 nan 8.270 nan 0.000 0.397 145 V N 0.000 119.932 119.914 0.030 0.000 2.409 145 V HA 0.000 4.120 4.120 0.001 0.000 0.244 145 V CA 0.000 62.329 62.300 0.048 0.000 1.235 145 V CB 0.000 31.852 31.823 0.048 0.000 1.184 145 V HN 0.000 nan 8.190 nan 0.000 0.556