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 1qb5_1_G DATA FIRST_RESID 1 DATA SEQUENCE GASQFFKDNc NRTTASLVEG VELTKYISDI NNNTDGMYVV SSTGGVWRIS DATA SEQUENCE RAKDYPDNVM TAEMRKIAMA AVLSGMRVNM cASPASSPNV IWAIELEAE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.891 174.900 -0.015 0.000 0.946 1 G CA 0.000 45.094 45.100 -0.009 0.000 0.502 2 A N 0.394 123.213 122.820 -0.000 0.000 2.555 2 A HA 0.533 4.853 4.320 0.000 0.000 0.233 2 A C 1.304 178.928 177.584 0.066 0.000 1.060 2 A CA 0.830 52.876 52.037 0.014 0.000 0.759 2 A CB -0.275 18.812 19.000 0.145 0.000 0.995 2 A HN 2.223 nan 8.150 nan 0.000 0.506 3 S N 1.200 116.953 115.700 0.090 0.000 2.589 3 S HA 0.139 4.610 4.470 0.000 0.000 0.265 3 S C 0.922 175.630 174.600 0.180 0.000 1.342 3 S CA -0.033 58.246 58.200 0.131 0.000 1.005 3 S CB 0.685 63.979 63.200 0.156 0.000 0.909 3 S HN 0.722 nan 8.310 nan 0.000 0.555 4 Q N 0.205 120.096 119.800 0.151 0.000 2.096 4 Q HA -0.082 4.258 4.340 0.000 0.000 0.204 4 Q C 1.583 177.691 176.000 0.180 0.000 0.982 4 Q CA 1.696 57.581 55.803 0.138 0.000 0.850 4 Q CB -0.817 27.987 28.738 0.111 0.000 0.901 4 Q HN 0.845 nan 8.270 nan 0.000 0.422 5 F N -0.380 119.617 119.950 0.079 0.000 2.065 5 F HA -0.247 4.280 4.527 0.000 0.000 0.298 5 F C 1.933 177.790 175.800 0.096 0.000 1.112 5 F CA 1.664 59.709 58.000 0.076 0.000 1.212 5 F CB -0.708 38.340 39.000 0.080 0.000 0.975 5 F HN 0.191 nan 8.300 nan 0.000 0.476 6 F N 1.249 121.199 119.950 0.001 0.000 2.075 6 F HA -0.176 4.351 4.527 0.000 0.000 0.297 6 F C 2.502 178.241 175.800 -0.102 0.000 1.113 6 F CA 2.083 60.034 58.000 -0.082 0.000 1.218 6 F CB -0.636 38.388 39.000 0.039 0.000 0.984 6 F HN -0.169 nan 8.300 nan 0.000 0.472 7 K N -0.021 120.461 120.400 0.136 0.000 2.034 7 K HA -0.258 4.062 4.320 0.000 0.000 0.214 7 K C 1.740 178.294 176.600 -0.077 0.000 1.051 7 K CA 2.286 58.599 56.287 0.043 0.000 0.931 7 K CB -0.569 31.979 32.500 0.079 0.000 0.715 7 K HN 0.292 nan 8.250 nan 0.000 0.446 8 D N -0.147 120.199 120.400 -0.089 0.000 2.144 8 D HA -0.072 4.568 4.640 0.000 0.000 0.200 8 D C 1.447 177.629 176.300 -0.197 0.000 0.978 8 D CA 1.032 54.966 54.000 -0.111 0.000 0.833 8 D CB -0.173 40.584 40.800 -0.072 0.000 0.961 8 D HN 0.281 nan 8.370 nan 0.000 0.470 9 N N -0.919 117.575 118.700 -0.344 0.000 2.354 9 N HA -0.071 4.669 4.740 0.000 0.000 0.179 9 N C 1.530 176.853 175.510 -0.312 0.000 1.021 9 N CA 0.320 53.139 53.050 -0.385 0.000 0.887 9 N CB 0.090 38.217 38.487 -0.600 0.000 0.974 9 N HN 0.158 nan 8.380 nan 0.000 0.437 10 c N 0.941 119.334 118.600 -0.344 0.000 2.485 10 c HA 0.120 4.690 4.570 0.000 0.000 0.278 10 c C 2.069 176.089 174.090 -0.118 0.000 1.356 10 c CA 0.417 56.594 56.329 -0.254 0.000 1.747 10 c CB -1.315 41.006 42.510 -0.314 0.000 2.001 10 c HN 0.445 nan 8.230 nan 0.000 0.501 11 N N 0.190 118.827 118.700 -0.105 0.000 2.205 11 N HA -0.127 4.613 4.740 0.000 0.000 0.186 11 N C 1.290 176.774 175.510 -0.044 0.000 1.015 11 N CA 0.941 53.957 53.050 -0.056 0.000 0.862 11 N CB -0.184 38.275 38.487 -0.047 0.000 0.986 11 N HN 0.573 nan 8.380 nan 0.000 0.429 12 R N 0.917 121.378 120.500 -0.065 0.000 2.363 12 R HA 0.058 4.399 4.340 0.000 0.000 0.236 12 R C 0.241 176.521 176.300 -0.032 0.000 0.966 12 R CA 0.203 56.274 56.100 -0.049 0.000 1.100 12 R CB 0.215 30.475 30.300 -0.067 0.000 1.125 12 R HN 0.271 nan 8.270 nan 0.000 0.514 13 T N -4.161 110.390 114.554 -0.005 0.000 2.883 13 T HA 0.165 4.515 4.350 0.000 0.000 0.284 13 T C 1.118 175.879 174.700 0.101 0.000 1.041 13 T CA -0.647 61.487 62.100 0.058 0.000 1.007 13 T CB 1.724 70.667 68.868 0.125 0.000 1.220 13 T HN 0.030 nan 8.240 nan 0.000 0.552 14 T N -2.172 112.499 114.554 0.195 0.000 3.144 14 T HA 0.562 4.912 4.350 0.000 0.000 0.249 14 T C 0.699 175.475 174.700 0.126 0.000 1.089 14 T CA -0.113 62.085 62.100 0.163 0.000 0.989 14 T CB -0.551 68.430 68.868 0.189 0.000 0.992 14 T HN 0.939 nan 8.240 nan 0.000 0.540 15 A N 1.582 124.478 122.820 0.126 0.000 2.263 15 A HA 0.836 5.156 4.320 0.000 0.000 0.318 15 A C 0.302 177.870 177.584 -0.026 0.000 1.111 15 A CA -0.668 51.333 52.037 -0.060 0.000 0.901 15 A CB 1.099 20.002 19.000 -0.162 0.000 1.280 15 A HN 0.640 nan 8.150 nan 0.000 0.503 16 S N -0.815 114.856 115.700 -0.049 0.000 2.566 16 S HA 0.641 5.111 4.470 0.000 0.000 0.298 16 S C -0.809 173.799 174.600 0.014 0.000 1.083 16 S CA -0.608 57.590 58.200 -0.005 0.000 0.978 16 S CB 1.189 64.395 63.200 0.011 0.000 1.073 16 S HN 0.921 nan 8.310 nan 0.000 0.491 17 L N 2.604 123.844 121.223 0.030 0.000 2.305 17 L HA 0.622 4.962 4.340 0.000 0.000 0.281 17 L C -1.064 175.850 176.870 0.073 0.000 1.085 17 L CA -0.063 54.815 54.840 0.063 0.000 0.813 17 L CB 1.062 43.161 42.059 0.068 0.000 1.157 17 L HN 0.658 nan 8.230 nan 0.000 0.436 18 V N 4.765 124.722 119.914 0.071 0.000 2.444 18 V HA 0.489 4.609 4.120 0.000 0.000 0.294 18 V C -0.256 175.842 176.094 0.007 0.000 1.022 18 V CA -0.753 61.574 62.300 0.044 0.000 0.850 18 V CB 1.376 33.216 31.823 0.028 0.000 0.992 18 V HN 0.763 nan 8.190 nan 0.000 0.426 19 E N 2.528 122.737 120.200 0.014 0.000 2.207 19 E HA 0.591 4.941 4.350 0.000 0.000 0.270 19 E C 0.803 177.388 176.600 -0.025 0.000 0.927 19 E CA 0.018 56.413 56.400 -0.008 0.000 0.799 19 E CB 1.742 31.452 29.700 0.016 0.000 1.172 19 E HN 1.072 nan 8.360 nan 0.000 0.404 20 G N 2.052 110.821 108.800 -0.051 0.000 2.295 20 G HA2 -0.233 3.727 3.960 0.000 0.000 0.287 20 G HA3 -0.233 3.727 3.960 0.000 0.000 0.287 20 G C -0.040 174.836 174.900 -0.041 0.000 1.055 20 G CA 0.297 45.370 45.100 -0.046 0.000 0.922 20 G HN 0.342 nan 8.290 nan 0.000 0.503 21 V N 0.516 120.387 119.914 -0.071 0.000 2.530 21 V HA 0.302 4.422 4.120 0.000 0.000 0.282 21 V C 0.586 176.649 176.094 -0.052 0.000 1.048 21 V CA -0.378 61.885 62.300 -0.061 0.000 0.997 21 V CB 1.670 33.401 31.823 -0.154 0.000 0.987 21 V HN 0.377 nan 8.190 nan 0.000 0.477 22 E N 4.963 125.159 120.200 -0.007 0.000 2.115 22 E HA 0.369 4.719 4.350 0.000 0.000 0.282 22 E C -0.842 175.774 176.600 0.025 0.000 0.987 22 E CA -0.331 56.069 56.400 -0.000 0.000 0.797 22 E CB 1.566 31.273 29.700 0.011 0.000 1.086 22 E HN 0.497 nan 8.360 nan 0.000 0.397 23 L N 2.543 123.773 121.223 0.013 0.000 2.290 23 L HA 0.229 4.569 4.340 0.000 0.000 0.284 23 L C 1.461 178.365 176.870 0.057 0.000 1.078 23 L CA -0.094 54.777 54.840 0.052 0.000 0.815 23 L CB 0.772 42.854 42.059 0.039 0.000 1.162 23 L HN 0.544 nan 8.230 nan 0.000 0.435 24 T N -1.678 112.926 114.554 0.084 0.000 2.975 24 T HA 0.263 4.613 4.350 0.000 0.000 0.261 24 T C 0.423 175.176 174.700 0.089 0.000 0.984 24 T CA -0.256 61.886 62.100 0.070 0.000 0.911 24 T CB 0.311 69.215 68.868 0.059 0.000 1.127 24 T HN 0.441 nan 8.240 nan 0.000 0.514 25 K N 0.379 120.853 120.400 0.123 0.000 2.426 25 K HA 0.605 4.925 4.320 0.000 0.000 0.251 25 K C -2.248 174.492 176.600 0.232 0.000 0.941 25 K CA -0.958 55.416 56.287 0.145 0.000 0.808 25 K CB 2.435 35.001 32.500 0.110 0.000 1.265 25 K HN 0.112 nan 8.250 nan 0.000 0.432 26 Y N 2.322 122.665 120.300 0.071 0.000 2.346 26 Y HA 0.517 5.067 4.550 0.000 0.000 0.332 26 Y C -1.463 174.490 175.900 0.088 0.000 0.985 26 Y CA -1.006 57.143 58.100 0.080 0.000 1.112 26 Y CB 0.958 39.451 38.460 0.055 0.000 1.170 26 Y HN 0.501 nan 8.280 nan 0.000 0.447 27 I N 4.556 124.992 120.570 -0.223 0.000 2.509 27 I HA 0.434 4.604 4.170 0.000 0.000 0.293 27 I C -0.546 175.421 176.117 -0.251 0.000 1.020 27 I CA -0.804 60.417 61.300 -0.132 0.000 1.088 27 I CB 2.102 40.144 38.000 0.071 0.000 1.267 27 I HN 0.540 nan 8.210 nan 0.000 0.430 28 S N 4.302 119.905 115.700 -0.161 0.000 2.519 28 S HA 0.484 4.954 4.470 0.000 0.000 0.309 28 S C -1.379 173.218 174.600 -0.005 0.000 1.100 28 S CA -0.486 57.649 58.200 -0.108 0.000 1.059 28 S CB 1.049 64.182 63.200 -0.112 0.000 1.008 28 S HN 0.628 nan 8.310 nan 0.000 0.478 29 D N 3.441 123.864 120.400 0.038 0.000 2.863 29 D HA 0.337 4.977 4.640 0.000 0.000 0.245 29 D C 0.347 176.678 176.300 0.052 0.000 1.211 29 D CA -0.555 53.486 54.000 0.068 0.000 0.888 29 D CB 1.311 42.197 40.800 0.143 0.000 1.483 29 D HN 0.608 nan 8.370 nan 0.000 0.533 30 I N -0.066 120.523 120.570 0.033 0.000 4.009 30 I HA 0.395 4.565 4.170 0.000 0.000 0.331 30 I C 0.061 176.194 176.117 0.026 0.000 1.462 30 I CA -0.666 60.650 61.300 0.026 0.000 1.117 30 I CB 0.023 38.032 38.000 0.016 0.000 1.091 30 I HN -0.058 nan 8.210 nan 0.000 0.410 31 N N 2.761 121.478 118.700 0.030 0.000 2.479 31 N HA 0.021 4.761 4.740 0.000 0.000 0.257 31 N C 0.851 176.377 175.510 0.027 0.000 1.232 31 N CA 0.181 53.244 53.050 0.022 0.000 0.920 31 N CB 0.562 39.058 38.487 0.015 0.000 1.105 31 N HN 0.332 nan 8.380 nan 0.000 0.444 32 N N 1.414 120.125 118.700 0.019 0.000 2.061 32 N HA -0.153 4.587 4.740 0.000 0.000 0.193 32 N C 0.324 175.848 175.510 0.024 0.000 1.030 32 N CA 1.206 54.268 53.050 0.019 0.000 0.856 32 N CB 0.137 38.632 38.487 0.013 0.000 1.023 32 N HN 0.497 nan 8.380 nan 0.000 0.424 33 N N -0.835 117.877 118.700 0.021 0.000 2.299 33 N HA 0.028 4.768 4.740 0.000 0.000 0.187 33 N C 0.406 175.940 175.510 0.041 0.000 1.099 33 N CA 0.504 53.569 53.050 0.024 0.000 0.867 33 N CB 0.582 39.075 38.487 0.010 0.000 0.974 33 N HN 0.168 nan 8.380 nan 0.000 0.477 34 T N -0.214 114.372 114.554 0.052 0.000 3.044 34 T HA 0.025 4.375 4.350 0.000 0.000 0.260 34 T C 0.067 174.885 174.700 0.196 0.000 1.019 34 T CA -0.385 61.770 62.100 0.092 0.000 0.921 34 T CB 0.346 69.227 68.868 0.023 0.000 1.053 34 T HN 0.075 nan 8.240 nan 0.000 0.533 35 D N 1.723 122.195 120.400 0.120 0.000 2.661 35 D HA 0.348 4.988 4.640 0.000 0.000 0.244 35 D C 0.627 176.970 176.300 0.070 0.000 1.196 35 D CA 1.400 55.452 54.000 0.087 0.000 0.881 35 D CB -0.184 40.644 40.800 0.046 0.000 1.141 35 D HN 0.471 nan 8.370 nan 0.000 0.530 36 G N 2.441 111.252 108.800 0.020 0.000 2.327 36 G HA2 0.304 4.264 3.960 0.000 0.000 0.291 36 G HA3 0.304 4.264 3.960 0.000 0.000 0.291 36 G C -1.555 173.139 174.900 -0.344 0.000 1.290 36 G CA -0.914 44.056 45.100 -0.216 0.000 0.857 36 G HN 0.262 nan 8.290 nan 0.000 0.520 37 M N 0.318 119.592 119.600 -0.545 0.000 2.294 37 M HA 0.618 5.098 4.480 0.000 0.000 0.335 37 M C -1.444 174.461 176.300 -0.660 0.000 1.079 37 M CA -0.643 54.385 55.300 -0.454 0.000 0.982 37 M CB 1.028 33.481 32.600 -0.246 0.000 1.651 37 M HN 0.561 nan 8.290 nan 0.000 0.437 38 Y N 0.860 121.114 120.300 -0.077 0.000 2.545 38 Y HA 0.747 5.297 4.550 0.000 0.000 0.348 38 Y C 0.059 176.002 175.900 0.072 0.000 1.002 38 Y CA -1.241 56.873 58.100 0.023 0.000 1.039 38 Y CB 1.803 40.269 38.460 0.011 0.000 1.271 38 Y HN 0.509 nan 8.280 nan 0.000 0.467 39 V N -0.532 119.593 119.914 0.351 0.000 2.769 39 V HA 0.922 5.042 4.120 0.000 0.000 0.312 39 V C -1.157 175.159 176.094 0.370 0.000 1.061 39 V CA -0.994 61.511 62.300 0.341 0.000 0.931 39 V CB 1.560 33.568 31.823 0.309 0.000 1.010 39 V HN 0.515 nan 8.190 nan 0.000 0.433 40 V N 3.006 123.093 119.914 0.289 0.000 2.656 40 V HA 0.700 4.820 4.120 0.000 0.000 0.307 40 V C 0.433 176.678 176.094 0.251 0.000 1.051 40 V CA 0.100 62.549 62.300 0.249 0.000 0.893 40 V CB 1.943 33.846 31.823 0.132 0.000 0.999 40 V HN 1.292 nan 8.190 nan 0.000 0.426 41 S N 2.204 118.090 115.700 0.310 0.000 2.707 41 S HA 0.275 4.745 4.470 0.000 0.000 0.276 41 S C 1.392 176.078 174.600 0.142 0.000 1.179 41 S CA 0.125 58.473 58.200 0.246 0.000 0.992 41 S CB 1.420 64.836 63.200 0.361 0.000 1.030 41 S HN 1.085 nan 8.310 nan 0.000 0.554 42 S N -0.237 115.526 115.700 0.105 0.000 2.469 42 S HA -0.105 4.365 4.470 0.000 0.000 0.238 42 S C 1.327 175.965 174.600 0.062 0.000 0.998 42 S CA 1.119 59.361 58.200 0.069 0.000 0.957 42 S CB -1.405 61.825 63.200 0.051 0.000 0.764 42 S HN 1.022 nan 8.310 nan 0.000 0.514 43 T N -3.018 111.584 114.554 0.080 0.000 3.186 43 T HA 0.583 4.933 4.350 0.000 0.000 0.257 43 T C 1.422 176.148 174.700 0.042 0.000 1.029 43 T CA 0.200 62.336 62.100 0.060 0.000 0.916 43 T CB -0.037 68.875 68.868 0.074 0.000 1.041 43 T HN 0.978 nan 8.240 nan 0.000 0.562 44 G N 0.827 109.654 108.800 0.045 0.000 2.189 44 G HA2 -0.152 3.808 3.960 0.000 0.000 0.267 44 G HA3 -0.152 3.808 3.960 0.000 0.000 0.267 44 G C 0.522 175.392 174.900 -0.050 0.000 0.975 44 G CA -0.201 44.902 45.100 0.005 0.000 0.644 44 G HN 1.062 nan 8.290 nan 0.000 0.537 45 G N -1.086 107.681 108.800 -0.056 0.000 2.527 45 G HA2 0.589 4.549 3.960 0.000 0.000 0.248 45 G HA3 0.589 4.549 3.960 0.000 0.000 0.248 45 G C -0.205 174.455 174.900 -0.400 0.000 1.231 45 G CA 0.390 45.286 45.100 -0.340 0.000 0.838 45 G HN 1.083 nan 8.290 nan 0.000 0.570 46 V N 1.740 121.252 119.914 -0.670 0.000 2.656 46 V HA 0.602 4.722 4.120 0.000 0.000 0.307 46 V C -0.708 175.113 176.094 -0.454 0.000 1.051 46 V CA -0.860 61.252 62.300 -0.313 0.000 0.893 46 V CB 1.858 33.569 31.823 -0.186 0.000 0.999 46 V HN 0.791 nan 8.190 nan 0.000 0.426 47 W N 2.227 123.590 121.300 0.105 0.000 3.033 47 W HA 0.585 5.245 4.660 0.000 0.000 0.336 47 W C -0.226 176.398 176.519 0.176 0.000 1.173 47 W CA -0.917 56.489 57.345 0.102 0.000 1.185 47 W CB 2.532 32.024 29.460 0.054 0.000 1.425 47 W HN 0.422 nan 8.180 nan 0.000 0.536 48 R N 2.137 122.841 120.500 0.339 0.000 2.297 48 R HA 0.467 4.807 4.340 0.000 0.000 0.308 48 R C -0.265 176.076 176.300 0.069 0.000 1.029 48 R CA -0.405 55.759 56.100 0.107 0.000 0.929 48 R CB 0.706 31.047 30.300 0.068 0.000 1.046 48 R HN 0.470 nan 8.270 nan 0.000 0.461 49 I N 3.156 123.708 120.570 -0.031 0.000 2.441 49 I HA 0.053 4.223 4.170 0.000 0.000 0.287 49 I C 0.587 176.711 176.117 0.013 0.000 1.049 49 I CA -0.128 61.186 61.300 0.024 0.000 1.381 49 I CB 1.562 39.583 38.000 0.034 0.000 1.409 49 I HN 0.639 nan 8.210 nan 0.000 0.523 50 S N 5.609 121.356 115.700 0.078 0.000 2.569 50 S HA 0.239 4.709 4.470 0.000 0.000 0.274 50 S C 0.184 174.811 174.600 0.045 0.000 1.353 50 S CA -0.270 57.984 58.200 0.091 0.000 1.023 50 S CB 0.602 63.897 63.200 0.158 0.000 0.876 50 S HN 0.410 nan 8.310 nan 0.000 0.540 51 R N 0.109 120.630 120.500 0.034 0.000 2.808 51 R HA 0.835 5.175 4.340 0.000 0.000 0.272 51 R C -1.241 175.071 176.300 0.020 0.000 0.995 51 R CA -0.939 55.173 56.100 0.020 0.000 0.917 51 R CB 1.729 32.031 30.300 0.003 0.000 1.217 51 R HN 0.763 nan 8.270 nan 0.000 0.471 52 A N 1.465 124.293 122.820 0.014 0.000 2.547 52 A HA 0.412 4.732 4.320 0.000 0.000 0.297 52 A C -0.129 177.463 177.584 0.014 0.000 1.056 52 A CA -0.529 51.513 52.037 0.008 0.000 0.688 52 A CB 1.761 20.758 19.000 -0.005 0.000 1.282 52 A HN 0.708 nan 8.150 nan 0.000 0.400 53 K N 0.431 120.841 120.400 0.016 0.000 2.242 53 K HA 0.088 4.408 4.320 0.000 0.000 0.200 53 K C -0.401 176.221 176.600 0.036 0.000 1.050 53 K CA 0.835 57.137 56.287 0.024 0.000 0.981 53 K CB 0.186 32.699 32.500 0.021 0.000 0.795 53 K HN 0.777 nan 8.250 nan 0.000 0.477 54 D N -0.459 119.962 120.400 0.036 0.000 2.272 54 D HA 0.027 4.667 4.640 0.000 0.000 0.247 54 D C -1.004 175.344 176.300 0.080 0.000 0.990 54 D CA -0.541 53.497 54.000 0.064 0.000 0.931 54 D CB 0.893 41.725 40.800 0.053 0.000 1.195 54 D HN 0.021 nan 8.370 nan 0.000 0.477 55 Y N 2.471 122.771 120.300 0.001 0.000 2.597 55 Y HA 0.091 4.641 4.550 0.000 0.000 0.336 55 Y C -1.197 174.702 175.900 -0.003 0.000 1.216 55 Y CA -0.600 57.501 58.100 0.001 0.000 1.463 55 Y CB 0.826 39.286 38.460 0.001 0.000 1.303 55 Y HN 0.201 nan 8.280 nan 0.000 0.576 56 P HA 0.078 nan 4.420 nan 0.000 0.267 56 P C 0.128 177.193 177.300 -0.393 0.000 1.289 56 P CA 0.444 62.895 63.100 -1.081 0.000 0.866 56 P CB 0.556 31.586 31.700 -1.116 0.000 1.309 57 D N 1.131 121.404 120.400 -0.212 0.000 2.269 57 D HA -0.110 4.530 4.640 0.000 0.000 0.208 57 D C 1.690 177.957 176.300 -0.055 0.000 0.963 57 D CA 0.767 54.699 54.000 -0.112 0.000 0.864 57 D CB -0.327 40.424 40.800 -0.080 0.000 0.936 57 D HN 0.272 nan 8.370 nan 0.000 0.505 58 N N 0.508 119.191 118.700 -0.030 0.000 2.149 58 N HA -0.139 4.601 4.740 0.000 0.000 0.188 58 N C 1.762 177.283 175.510 0.018 0.000 1.019 58 N CA 0.851 53.909 53.050 0.014 0.000 0.857 58 N CB -0.837 37.680 38.487 0.050 0.000 0.997 58 N HN 0.107 nan 8.380 nan 0.000 0.426 59 V N 0.645 120.562 119.914 0.005 0.000 2.307 59 V HA -0.135 3.985 4.120 0.000 0.000 0.245 59 V C 2.449 178.547 176.094 0.005 0.000 1.045 59 V CA 1.623 63.934 62.300 0.018 0.000 1.024 59 V CB -0.551 31.284 31.823 0.020 0.000 0.651 59 V HN 0.146 nan 8.190 nan 0.000 0.449 60 M N 0.809 120.397 119.600 -0.019 0.000 2.132 60 M HA -0.130 4.351 4.480 0.000 0.000 0.263 60 M C 2.300 178.612 176.300 0.020 0.000 1.065 60 M CA 2.344 57.643 55.300 -0.002 0.000 1.122 60 M CB -0.894 31.696 32.600 -0.016 0.000 1.365 60 M HN 0.617 nan 8.290 nan 0.000 0.411 61 T N -2.701 111.864 114.554 0.018 0.000 2.985 61 T HA 0.120 4.470 4.350 0.000 0.000 0.266 61 T C 1.930 176.653 174.700 0.039 0.000 1.076 61 T CA 0.888 63.008 62.100 0.034 0.000 1.135 61 T CB -0.696 68.190 68.868 0.030 0.000 0.890 61 T HN 0.292 nan 8.240 nan 0.000 0.480 62 A N 2.035 124.875 122.820 0.034 0.000 1.933 62 A HA -0.096 4.224 4.320 0.000 0.000 0.218 62 A C 2.446 180.051 177.584 0.036 0.000 1.175 62 A CA 1.328 53.389 52.037 0.039 0.000 0.628 62 A CB -0.461 18.561 19.000 0.037 0.000 0.814 62 A HN 0.424 nan 8.150 nan 0.000 0.444 63 E N -0.310 119.907 120.200 0.029 0.000 2.152 63 E HA -0.108 4.242 4.350 0.000 0.000 0.192 63 E C 2.054 178.667 176.600 0.022 0.000 0.983 63 E CA 0.975 57.388 56.400 0.021 0.000 0.818 63 E CB -0.442 29.270 29.700 0.021 0.000 0.758 63 E HN 0.728 nan 8.360 nan 0.000 0.467 64 M N 0.251 119.873 119.600 0.036 0.000 2.108 64 M HA -0.176 4.305 4.480 0.000 0.000 0.261 64 M C 2.274 178.601 176.300 0.046 0.000 1.066 64 M CA 1.519 56.845 55.300 0.043 0.000 1.107 64 M CB -0.323 32.314 32.600 0.062 0.000 1.356 64 M HN -0.000 nan 8.290 nan 0.000 0.406 65 R N 0.343 120.884 120.500 0.068 0.000 2.081 65 R HA -0.101 4.239 4.340 0.000 0.000 0.235 65 R C 2.152 178.446 176.300 -0.011 0.000 1.131 65 R CA 1.174 57.339 56.100 0.108 0.000 0.960 65 R CB -0.336 30.056 30.300 0.154 0.000 0.856 65 R HN 0.442 nan 8.270 nan 0.000 0.436 66 K N 0.545 120.934 120.400 -0.019 0.000 2.057 66 K HA -0.074 4.246 4.320 0.000 0.000 0.206 66 K C 2.132 178.675 176.600 -0.095 0.000 1.050 66 K CA 1.115 57.366 56.287 -0.060 0.000 0.935 66 K CB -0.123 32.361 32.500 -0.027 0.000 0.715 66 K HN 0.139 nan 8.250 nan 0.000 0.439 67 I N 1.131 121.661 120.570 -0.067 0.000 2.179 67 I HA -0.281 3.889 4.170 0.000 0.000 0.242 67 I C 2.515 178.566 176.117 -0.111 0.000 1.088 67 I CA 1.130 62.385 61.300 -0.075 0.000 1.357 67 I CB -0.301 37.670 38.000 -0.049 0.000 1.051 67 I HN 0.142 nan 8.210 nan 0.000 0.409 68 A N 0.159 122.911 122.820 -0.113 0.000 1.902 68 A HA -0.260 4.060 4.320 0.000 0.000 0.217 68 A C 2.370 179.759 177.584 -0.325 0.000 1.181 68 A CA 1.857 53.813 52.037 -0.135 0.000 0.623 68 A CB -0.624 18.381 19.000 0.009 0.000 0.818 68 A HN 0.448 nan 8.150 nan 0.000 0.443 69 M N -0.500 118.764 119.600 -0.561 0.000 2.175 69 M HA -0.045 4.435 4.480 0.000 0.000 0.264 69 M C 2.214 178.343 176.300 -0.285 0.000 1.063 69 M CA 1.458 56.374 55.300 -0.641 0.000 1.119 69 M CB -0.184 32.013 32.600 -0.671 0.000 1.377 69 M HN 0.410 nan 8.290 nan 0.000 0.415 70 A N 0.287 122.989 122.820 -0.196 0.000 1.933 70 A HA -0.072 4.248 4.320 0.000 0.000 0.218 70 A C 2.283 179.806 177.584 -0.100 0.000 1.175 70 A CA 1.860 53.824 52.037 -0.120 0.000 0.628 70 A CB -1.154 17.791 19.000 -0.092 0.000 0.814 70 A HN 0.641 nan 8.150 nan 0.000 0.444 71 A N -0.556 122.200 122.820 -0.107 0.000 1.877 71 A HA -0.008 4.312 4.320 0.000 0.000 0.216 71 A C 2.225 179.772 177.584 -0.061 0.000 1.186 71 A CA 1.803 53.792 52.037 -0.079 0.000 0.620 71 A CB -0.957 17.995 19.000 -0.080 0.000 0.822 71 A HN 0.403 nan 8.150 nan 0.000 0.443 72 V N 0.012 119.883 119.914 -0.073 0.000 2.343 72 V HA -0.238 3.883 4.120 0.000 0.000 0.247 72 V C 2.492 178.569 176.094 -0.029 0.000 1.051 72 V CA 1.936 64.216 62.300 -0.033 0.000 1.036 72 V CB -0.696 31.115 31.823 -0.021 0.000 0.654 72 V HN 0.556 nan 8.190 nan 0.000 0.451 73 L N 0.427 121.619 121.223 -0.051 0.000 2.240 73 L HA -0.051 4.289 4.340 0.000 0.000 0.211 73 L C 2.228 179.081 176.870 -0.028 0.000 1.106 73 L CA 1.525 56.344 54.840 -0.035 0.000 0.793 73 L CB -0.296 41.736 42.059 -0.045 0.000 0.927 73 L HN 0.542 nan 8.230 nan 0.000 0.446 74 S N -2.330 113.349 115.700 -0.035 0.000 2.526 74 S HA 0.275 4.745 4.470 0.000 0.000 0.220 74 S C 1.495 176.080 174.600 -0.025 0.000 1.017 74 S CA 0.329 58.511 58.200 -0.029 0.000 0.930 74 S CB 1.091 64.270 63.200 -0.035 0.000 0.856 74 S HN 0.397 nan 8.310 nan 0.000 0.497 75 G N 1.674 110.459 108.800 -0.024 0.000 2.179 75 G HA2 -0.287 3.673 3.960 0.000 0.000 0.260 75 G HA3 -0.287 3.673 3.960 0.000 0.000 0.260 75 G C 0.063 174.947 174.900 -0.027 0.000 0.977 75 G CA 0.341 45.429 45.100 -0.019 0.000 0.641 75 G HN 0.507 nan 8.290 nan 0.000 0.533 76 M N 0.876 120.455 119.600 -0.036 0.000 2.248 76 M HA 0.375 4.855 4.480 0.000 0.000 0.345 76 M C 1.072 177.340 176.300 -0.054 0.000 1.243 76 M CA 0.264 55.537 55.300 -0.045 0.000 1.090 76 M CB 0.398 32.967 32.600 -0.051 0.000 1.683 76 M HN 0.306 nan 8.290 nan 0.000 0.450 77 R N 1.403 121.869 120.500 -0.057 0.000 2.543 77 R HA 0.668 5.008 4.340 0.000 0.000 0.268 77 R C -0.552 175.688 176.300 -0.101 0.000 1.067 77 R CA -0.804 55.254 56.100 -0.069 0.000 1.142 77 R CB 0.395 30.660 30.300 -0.057 0.000 1.110 77 R HN 0.594 nan 8.270 nan 0.000 0.549 78 V N -1.776 118.063 119.914 -0.125 0.000 3.001 78 V HA 0.622 4.742 4.120 0.000 0.000 0.314 78 V C -0.999 174.974 176.094 -0.201 0.000 1.099 78 V CA -1.136 61.060 62.300 -0.174 0.000 0.989 78 V CB 2.448 34.163 31.823 -0.180 0.000 1.040 78 V HN 0.661 nan 8.190 nan 0.000 0.434 79 N N 3.086 121.619 118.700 -0.278 0.000 2.361 79 N HA 0.729 5.469 4.740 0.000 0.000 0.302 79 N C -0.966 174.414 175.510 -0.215 0.000 1.074 79 N CA -0.414 52.477 53.050 -0.265 0.000 0.850 79 N CB 2.034 40.308 38.487 -0.356 0.000 1.228 79 N HN 0.759 nan 8.380 nan 0.000 0.491 80 M N 0.371 119.959 119.600 -0.020 0.000 2.518 80 M HA 0.344 4.824 4.480 0.000 0.000 0.300 80 M C -0.888 175.542 176.300 0.217 0.000 1.175 80 M CA -0.756 54.589 55.300 0.074 0.000 0.890 80 M CB 2.737 35.179 32.600 -0.264 0.000 1.710 80 M HN 0.426 nan 8.290 nan 0.000 0.453 81 c N 2.913 121.634 118.600 0.201 0.000 2.250 81 c HA 0.858 5.428 4.570 0.000 0.000 0.319 81 c C -0.193 173.893 174.090 -0.006 0.000 1.124 81 c CA -0.211 56.139 56.329 0.034 0.000 1.527 81 c CB -1.105 41.328 42.510 -0.129 0.000 2.001 81 c HN 0.814 nan 8.230 nan 0.000 0.435 82 A N 4.158 126.936 122.820 -0.071 0.000 2.342 82 A HA 0.737 5.057 4.320 0.000 0.000 0.323 82 A C -0.108 177.263 177.584 -0.355 0.000 1.125 82 A CA -0.244 51.693 52.037 -0.166 0.000 0.785 82 A CB 1.245 20.298 19.000 0.089 0.000 1.221 82 A HN 1.034 nan 8.150 nan 0.000 0.463 83 S N 3.339 118.573 115.700 -0.777 0.000 2.439 83 S HA 0.478 4.948 4.470 0.000 0.000 0.282 83 S C -1.849 172.537 174.600 -0.357 0.000 1.170 83 S CA -1.238 56.480 58.200 -0.804 0.000 1.054 83 S CB 0.637 62.898 63.200 -1.565 0.000 0.956 83 S HN 0.468 nan 8.310 nan 0.000 0.490 84 P HA 0.238 nan 4.420 nan 0.000 0.255 84 P C 0.790 178.037 177.300 -0.089 0.000 1.357 84 P CA -0.039 62.993 63.100 -0.113 0.000 0.839 84 P CB -0.091 31.566 31.700 -0.072 0.000 1.356 85 A N -0.607 122.156 122.820 -0.095 0.000 2.067 85 A HA 0.042 4.362 4.320 0.000 0.000 0.219 85 A C 1.309 178.880 177.584 -0.020 0.000 1.158 85 A CA 1.007 53.023 52.037 -0.036 0.000 0.661 85 A CB -0.445 18.558 19.000 0.006 0.000 0.801 85 A HN 0.236 nan 8.150 nan 0.000 0.452 86 S N -0.915 114.765 115.700 -0.033 0.000 2.704 86 S HA 0.623 5.093 4.470 0.000 0.000 0.305 86 S C -0.391 174.188 174.600 -0.034 0.000 1.107 86 S CA -0.564 57.628 58.200 -0.014 0.000 0.993 86 S CB 1.744 64.951 63.200 0.013 0.000 1.110 86 S HN 0.250 nan 8.310 nan 0.000 0.534 87 S N 2.361 118.046 115.700 -0.024 0.000 2.707 87 S HA 0.515 4.985 4.470 0.000 0.000 0.312 87 S C -2.531 172.055 174.600 -0.024 0.000 1.116 87 S CA -1.070 57.101 58.200 -0.049 0.000 1.078 87 S CB 0.800 63.965 63.200 -0.058 0.000 0.997 87 S HN 0.477 nan 8.310 nan 0.000 0.477 88 P HA 0.288 nan 4.420 nan 0.000 0.270 88 P C -0.380 176.897 177.300 -0.038 0.000 1.223 88 P CA -0.577 62.486 63.100 -0.061 0.000 0.785 88 P CB 0.393 32.098 31.700 0.009 0.000 0.923 89 N N -0.201 118.427 118.700 -0.121 0.000 2.453 89 N HA 0.172 4.912 4.740 0.000 0.000 0.253 89 N C -0.574 174.993 175.510 0.094 0.000 1.252 89 N CA -0.246 52.778 53.050 -0.044 0.000 0.917 89 N CB 0.267 38.727 38.487 -0.043 0.000 1.117 89 N HN 0.183 nan 8.380 nan 0.000 0.442 90 V N 2.460 122.373 119.914 -0.002 0.000 2.483 90 V HA 0.420 4.540 4.120 0.000 0.000 0.295 90 V C -0.204 175.846 176.094 -0.073 0.000 1.035 90 V CA -0.851 61.451 62.300 0.004 0.000 0.896 90 V CB 0.746 32.563 31.823 -0.011 0.000 0.986 90 V HN 0.490 nan 8.190 nan 0.000 0.447 91 I N 7.381 127.986 120.570 0.059 0.000 2.396 91 I HA 0.142 4.312 4.170 0.000 0.000 0.289 91 I C 0.155 176.389 176.117 0.195 0.000 1.056 91 I CA 0.041 61.374 61.300 0.056 0.000 1.365 91 I CB 0.859 38.892 38.000 0.057 0.000 1.407 91 I HN 0.763 nan 8.210 nan 0.000 0.509 92 W N 5.113 126.433 121.300 0.034 0.000 2.808 92 W HA 0.408 5.068 4.660 0.000 0.000 0.266 92 W C 0.680 177.201 176.519 0.003 0.000 1.247 92 W CA -0.365 56.984 57.345 0.007 0.000 1.440 92 W CB 0.112 29.561 29.460 -0.017 0.000 1.040 92 W HN 0.447 nan 8.180 nan 0.000 0.606 93 A N 0.323 123.292 122.820 0.249 0.000 2.549 93 A HA 0.701 5.021 4.320 0.000 0.000 0.297 93 A C -1.637 176.160 177.584 0.355 0.000 1.061 93 A CA -0.486 51.694 52.037 0.238 0.000 0.690 93 A CB 1.641 20.683 19.000 0.070 0.000 1.287 93 A HN 0.020 nan 8.150 nan 0.000 0.402 94 I N 0.510 121.280 120.570 0.334 0.000 2.722 94 I HA 0.541 4.711 4.170 0.000 0.000 0.295 94 I C -0.979 175.123 176.117 -0.026 0.000 1.161 94 I CA -0.246 61.138 61.300 0.139 0.000 1.032 94 I CB 2.006 40.022 38.000 0.026 0.000 1.244 94 I HN 0.841 nan 8.210 nan 0.000 0.421 95 E N 7.117 127.089 120.200 -0.380 0.000 2.216 95 E HA 0.326 4.676 4.350 0.000 0.000 0.260 95 E C -1.834 174.587 176.600 -0.299 0.000 0.880 95 E CA -0.825 55.297 56.400 -0.462 0.000 0.765 95 E CB 1.863 30.958 29.700 -1.010 0.000 1.174 95 E HN 0.532 nan 8.360 nan 0.000 0.417 96 L N 4.859 125.976 121.223 -0.177 0.000 2.331 96 L HA 0.287 4.627 4.340 0.000 0.000 0.278 96 L C -0.719 176.078 176.870 -0.123 0.000 1.106 96 L CA 0.297 55.058 54.840 -0.132 0.000 0.824 96 L CB 0.779 42.784 42.059 -0.090 0.000 1.142 96 L HN 0.603 nan 8.230 nan 0.000 0.443 97 E N 4.735 124.867 120.200 -0.112 0.000 2.246 97 E HA 0.743 5.093 4.350 0.000 0.000 0.266 97 E C -1.179 175.381 176.600 -0.067 0.000 0.880 97 E CA -0.731 55.614 56.400 -0.092 0.000 0.762 97 E CB 1.636 31.274 29.700 -0.103 0.000 1.180 97 E HN 0.666 nan 8.360 nan 0.000 0.416 98 A N 3.806 126.594 122.820 -0.053 0.000 3.515 98 A HA 0.368 4.688 4.320 0.000 0.000 0.195 98 A C -0.059 177.504 177.584 -0.034 0.000 1.726 98 A CA -0.193 51.819 52.037 -0.041 0.000 1.882 98 A CB -0.537 18.441 19.000 -0.037 0.000 1.472 98 A HN 0.717 nan 8.150 nan 0.000 0.476 99 E N 0.000 120.183 120.200 -0.028 0.000 2.725 99 E HA 0.000 4.350 4.350 0.000 0.000 0.291 99 E CA 0.000 56.387 56.400 -0.022 0.000 0.976 99 E CB 0.000 29.688 29.700 -0.020 0.000 0.812 99 E HN 0.000 nan 8.360 nan 0.000 0.440